Physica E 164 (2024) 116060

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Physica E: Low-dimensional Systems and Nanostructures

journal homepage: www.elsevier.com/locate/physe

DFT study of lithium adsorption on silicon quantum dots for

battery applications
Fadjar Mulya a, b , Thanawit Kuamit a , Pavee Apilardmongkol a , Vudhichai Parasuk a, *
a
Center of Excellence in Computational Chemistry (CECC), Department of Chemistry, Faculty of Science, Chulalongkorn University, Pathumwan, Bangkok, 10330,
Thailand
b
Nanotechnology Engineering Program, Faculty of Advanced Technology and Multidiscipline, Universitas Airlangga, Surabaya, 60115, Indonesia

A R T I C L E I N F O A B S T R A C T

Handling Editor: Horacio Pastawski Understanding lithium (Li) adsorption in silicon quantum dots (SiQDs) is crucial for optimizing Li-ion battery
(LIB) anode materials. We systematically investigated Li adsorption in ten hydrogenated SiQDs (Si10H16, Si14H20,
Keywords: Si18H24, Si22H28, Si26H30, Si30H34, Si35H36, Si39H40, Si44H42, and Si48H46) across five adsorption sites (bridge(B),
DFT on-top(T), hollow-tetrahedral inner(Tdinner), hollow-tetrahedral surface(Tdsurface), and hollow-hexagonal(Hex)),
Lithium-ion battery
utilizing density functional theory (DFT) with the M06–2X hybrid functional and 6-31G+(d) basis set. Findings
Lithium adsorption
identify Tdinner as the most favorable adsorption site, with a binding energy (Ebind) of 0.80–1.00 eV, dependent
Molecular volume
SiQDs on SiQD size. The adsorption site exerts a more pronounced impact on Ebind than the cluster size. Multiple ad-
sorptions in SiQDs show increased Ebind per Li atom with Li atom number. Molecular volume changes, inde-
pendent of Li atom number but site-dependent, exhibit a maximum of 2.51 %. SiQD energy gap, influencing
conductivity, varies with size, larger SiQDs being more conductive, especially with Li adsorption. Conclusively,
our study recommends large-sized SiQDs as optimal LIB anode materials, offering high capacity, minimal volume
expansion, and reasonable conductivity. This research addresses a theoretical gap, illuminating the impact of Li
adsorption on SiQD molecular volumes and electronic structures, aiding in the design of enhanced capacity
silicon anodes for LIB.

1. Introduction graphite counterparts, has been suggested for the anode of LIB. Besides,
Si is environmental-friendly, non-toxic, low-cost, and most importantly
Lithium-ion (Li-ion) batteries (LIB) are the most mature battery the second most abundant element in the earth’s crust [7–9]. However,
technology due to their long cycle life, high energy, and power density, there are still several challenges for Si anodes such as the change of
which can be found in several applications such as cameras, mobile volume during intercalation, low electronic conductivity, and slow Li
phones, laptops, electric vehicles, etc. Current research on LIB has been diffusion [10]. Controlling the geometrical structure on the nanoscale
aimed at their applications in electric vehicles which required high ca- with a variety of structures such as nanoparticles, nanowires, nanotubes,
pacities of batteries (>200 mAhg− 1) [1–3]. Beyond advancements in nanosheets, and nanopores might be one of the solutions for Si anodes.
Li-ion technology, the landscape of energy storage is undergoing a Since these structures provide large surface area, short diffusion length,
transformative phase with the exploration of post-LIB technologies. In- and fast diffusion rate [11–13].
novations such as aluminum-ion, potassium-ion, calcium-ion, sodiu- Silicon Quantum Dot (SiQD) is a Si nanocluster ranging from 1 to 10
m-ion, and zinc-ion batteries are poised to revolutionize the field, nm in size which holds great applicative potential as nanoscale elec-
offering unique advantages and addressing challenges associated with tronic and optical devices. SiQD is also a low-toxic material exhibiting
conventional LIBs [4–6]. Traditionally, the most commercialized LIB considerable potential for various biological applications, particularly in
uses graphite-based anodes that have theoretical capacities of 372 bioimaging [14–16]. Reducing the size of Si nanomaterials to the
mAhg− 1. The silicon (Si)-based electrode which has a high theoretical quantum dots scale can significantly increase electrochemical perfor-
capacity of 4200 mAhg− 1 —approximately ten times greater than their mance. SiQDs also offer short Li diffusion distances which improve rates

* Corresponding author.
E-mail addresses: [email protected] (F. Mulya), [email protected] (T. Kuamit), [email protected]
(P. Apilardmongkol), [email protected] (V. Parasuk).

https://doi.org/10.1016/j.physe.2024.116060
Received 3 February 2023; Received in revised form 14 May 2024; Accepted 16 July 2024
Available online 20 July 2024
1386-9477/© 2024 Elsevier B.V. All rights are reserved, including those for text and data mining, AI training, and similar technologies.
F. Mulya et al. Physica E: Low-dimensional Systems and Nanostructures 164 (2024) 116060

and cycling performances of the battery. Aghajamali et al. [17] observed the energy barrier for diffusion is one factor that controls the diffusion
the electrochemical properties of several nanocomposites of Si crystal process. For the layered Si, a smaller structural change during lithiation
with different sizes, i.e. 3, 5, 8, and 15 nm. They reported that the and delithiation and a lower volume change (<25 %) were observed
cycling stability of annealed Si nanocrystal composites can be increased when compared with crystalline Si. Xu et al. [28] investigated the
significantly when decreasing the size from 15 to 3 nm due to the adsorption of Li on single-layer silicene. They noticed that the adsorp-
stress/strain tolerance. Choi et al. [18] proposed π-conjugated molecule tion in the hollow site is the most stable and van der Waals interaction
bridge SiQDs cluster as an anode material. The electrochemical perfor- does not play a crucial role unlike that on the single-layer graphene.
mance of this material can be enhanced by modifying the organic Gonzalez et al. [29] carried out the DFT calculations to investigate the
structures and introducing different functional groups. Using density effect of Li insertion on the electronic properties of porous Si (pSi). They
functional theory (DFT), Xu et al. [19] suggested Si10H16, Si14H20, showed that the presence of Li alters the electronic structure of pSi. Also,
Si18H24, Si22H28, Si26H30, Si30H34, Si35H36, Si39H40, Si44H42, and Si48H46 they suggested three models of adsorption sites for Li in pSi, i.e.
for stable structures of SiQDs. These ten structures of SiQDs can repre- tetrahedral-inner, hexagonal, and tetrahedral-surfaces which is the most
sent stable Si nanostructures. Using the ten structures, Li et al. [20] stable state.
investigated the effect of size on the electronic properties of SiQDs. They Addressing a crucial gap in theoretical exploration, this project aims
found the decrement of the HOMO-LUMO energy gap of SiQDs with the to investigate Li adsorption on SiQDs in LIB anodes. We hypothesize that
increment in the number of Si atoms. the adsorption site and Li quantity significantly impact the binding en-
The adsorption of Li atom/ion on the anode material is a key process ergy (Ebind) between Li and SiQDs, with expectations of a proportional
for charging/discharging in LIB. Harismah et al. [21] and also Pattar- decrease in SiQD molecular volume as size increases. Employing DFT
apongdilok and Parasuk [22] in their studies investigated the adsorption calculations on ten SiQD models, our novel study explores Li adsorption
of Li atom/ion on graphene quantum dots (GQDs). Both parties agreed intricacies and its effects on molecular volumes and electronic struc-
that the Li atom/ion prefers to adsorb on the center of the hexagonal tures. Unprecedented in prior theoretical investigations, our work pro-
carbon ring of the GQDs (hollow site). Zheng et al. [23] who studied the vides valuable insights for designing superior Si anodes in LIB,
Li insertion and adsorption on the graphene sheets also reported that Li enhancing capacity and cycle life.
favors to be adsorbed on the center of the carbon ring, and there are
charge transfers from Li to the graphene surface. Wan et al. [24], carried 2. Computational details
out DFT calculations using the generalized gradient approximation
(GGA) functional with projector augmented wave (PAW) Ten models of SiQDs: Si10H16, Si14H20, Si18H24, Si22H28, Si26H30,
pseudo-potentials and plane wave basis set to study Li insertion in bulk Si30H34, Si35H36, Si39H40, Si44H42, and Si48H46 which were adopted from
Si and found two main adsorption sites, tetrahedral and hexagonal. Xu et al. [19] and Li et al. [10] were used in this study, Fig. 1. Three
Zhang et al. [25] investigated single Li atom insertion in various silicon types of adsorption sites, i.e., bridge (B), on-top (T), and hollow were
nanowires (SiNWs) with different diameters, growth directions, and investigated. Especially for the hollow site, we followed previous sug-
adsorption sites (surface, intermediate, and core). They concluded that gestions by Gonzalez et al. [29] who classified hollow/interstitial sites as
the Ebind of Li increases as the diameter grows. The adsorption at the hollow-tetrahedral-inner (Tdinner), hollow-tetrahedral-surface (Tdsurface)
surface site has the highest Ebind while the binding at the intermediate and hollow-hexagonal (Hex). Illustrations for adsorption sites were
site, the region between the surface and core site, is the lowest. Tritsaris displayed in Fig. 2. In addition, apart from single Li atom adsorption
et al. [26,27] studied the diffusion of Li in bulk amorphous Si and a double and triple adsorptions by Li atoms were also considered. All
layered Si (silicene) surface. They reported that in bulk amorphous Si, calculations were performed based on the DFT with M06–2X hybrid

Fig. 1. Ten models of SiQDs.

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F. Mulya et al. Physica E: Low-dimensional Systems and Nanostructures 164 (2024) 116060

Fig. 2. Three adsorption sites, (a) bridge, (b) on-top, and hollow: (c) Tdinner (d) Tdsurface, and (e) Hex.

functional and 6-31G+(d) basis set using the Gaussian16 software pro- 43 adsorption complexes are comprised of 10 Tdinner, 10 Tdsurface, 9 Hex,
gram [30]. 7 B, and 7 T. Comparing between hollow, bridge, and on-top sites, the
DFT is a foundational methodology in our exploration of battery adsorption at the hollow sites gives the stronger binding for the same
materials, providing insights into diverse battery systems, encompassing SiQD in agreement with previous studies [24,25]. Therefore, we focused
structural stability, reaction voltage, capacity prediction, electronic our results on the hollow sites.
structures, and adsorption kinetics [31]. The selection of the M06–2X Ebinds of single Li adsorption in the hollow site of SiQDs are between
functional level for investigating Li adsorption on GQDs is validated − 0.57 and +1.00 eV as shown in Table 1 and Fig. 3. The adsorption
through comparisons with MP2 and CCSD(T) methodologies [32]. The energy above 0.5 eV was categorized as “strong” interaction, while those
M06–2X method, distinguished for excellence in main-group thermo- between 0.2 and 0.5 eV as “weak” interaction. Those with negative
chemistry, kinetics, and noncovalent interactions, is chosen based on values were classified as “unstable” binding, meaning the system be-
Truhlar’s endorsement [33]. The 6-31G+(d) basis set, renowned for its comes less stable after the Li insertion. Thus, it is unlikely for Li to adsorb
adaptability, incorporates crucial diffuse functions for studying Li in that site. From Fig. 3, the adsorption of Li on Tdinner is above 0.75 eV
adsorption on SiQDs and related computations involving the adsorption and that on Tdsurface is lower than 0.5 eV but remains positive for all
of the tetrachloroaluminate ion on GQDs [6]. In solvent considerations, SiQDs. While for the same SiQDs, the adsorption in Hex has negative
Yang-Xin Yu’s 2018 study using DFT calculations found minimal impact binding. It could be concluded that the Tdinner site gives strong
on Li adsorption with solvents like 1,2-dimethoxyethane (DME),
acetonitrile (ACE), and dimethyl sulfoxide (DMSO) [34]. However, our
Table 1
gas-phase calculations exclude solvent effects.
Binding energy of single and multiple Li adsorption on SiQDs.

3. Results and discussion Si number Ebind (eV)

Li- Tdinner Li-Hex Li-Tdsurface

3.1. Binding of Li to SiQDs Li 2Li 3Li

Si10H16 0.95 0.22 0.65 0.74

We performed geometry optimization for Li adsorption in the bridge
–
Si14H20 1.00 − 0.57 0.22 0.65 0.98
(B), on-top (T), and hollow (Tdinner, Tdsurface, and Hex) sites for ten SiQD Si18H24, 0.81 − 0.51 0.26 0.65 0.78
structures. The Ebind was calculated according to: Si22H28 0.83 − 0.47 0.26 0.65 0.78
Si26H30 0.81 − 0.44 0.25 0.60 0.97
Ebind = ELi + ESiQDs − ELi− SiQDs Si30H34, 0.80 − 0.40 0.26 0.62 0.72
Si35H36 0.86 − 0.41 0.28 0.61 1.05
After geometry optimization, 43 adsorption complexes were ob- Si39H40 0.97 − 0.42 0.18 0.62 1.12
tained. The complexes were classified according to the adsorption sites Si44H42 0.89 − 0.33 0.30 0.61 1.11
listed in Table S1. Together in the Table, their Ebinds were reported. The Si48H46 0.90 − 0.35 0.23 0.61 1.07

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F. Mulya et al. Physica E: Low-dimensional Systems and Nanostructures 164 (2024) 116060

the Ebind between Li and SiQDs, as well as their molecular volumes and
electronic structures. While our study primarily delves into adsorption
phenomena, it is essential to acknowledge that the overall behavior in a
real LIB system can be complex. Both adsorption and intercalation
mechanisms can contribute to the overall performance of the anode. The
role of the electrolyte is crucial in determining the predominant mech-
anism, as it influences the interaction between Li ions and the SiQD
anode. In the real LIB, the choice of electrolyte, solvent properties, and
the nature of Li salt can significantly impact the interfacial processes.
Adsorption and intercalation processes are not mutually exclusive, and
their relative contributions may vary based on the specific conditions of
the battery system. Further studies and experimentation specifically
addressing these aspects are warranted to comprehensively elucidate the
interplay between adsorption, intercalation, and the influence of the
electrolyte in practical LIB.

3.2. Effect of Li adsorption on the volume of SiQDs

The adsorption of Li on the anode material could induce volume

expansion which affects the performance and cycle life of the batteries,
which is the challenge for the Si anode. To see whether there is volume
Fig. 3. Binding energy of single Li adsorption for three adsorption sites: Tdinner,
Tdsurface, and Hex. expansion after Li adsorption, we monitored the molecular volume of
SiQDs before and after lithiation. Molecular volumes (van der Waals
volume) for ten bare SiQDs (Si10H16, Si14H20, Si18H24, Si22H28, Si26H30,
adsorption, while Li, Tdsurface, and Hex give weak and unstable adsorp-
Si30H34, Si35H36, Si39H40, Si44H42, and Si48H46) and those with Li
tion, respectively. Thus, Tdinner is the most preferred adsorption site for
adsorption at three sites, i.e., Tdinner, Hex, and Tdsurface were calculated.
Li in all SiQDs. Another interesting note is that the Ebind of Li to SiQDs
The percentage change in molecular volume (ΔMV) was used to justify
varies with the adsorption position, but not with the cluster size.
the volume change of SiQDs after Li adsorption. This value was evalu-
We are also interested in multiple adsorptions of Li on SiQDs. Since
ated according to:
this property reflects the charge density or capacity of SiQDs which tells
how much charge can be stored in the battery. The double (2Li) and [MVLi− − MVSiQD ]
SiQD
ΔMV = × 100
triple (3Li) adsorptions of Li were studied by adding second and third Li MVSiQD
atoms to the single Li adsorption complexes and performing geometry
The percentage change in molecular volume after Li adsorption of
optimization. Only adsorptions in the Tdsurface site were reported here
various SiQDs were shown in Fig. 4. For single Li adsorption, we
for the multiple adsorptions. Because only the adsorption in this site was
observed the percentage change in molecular volume of SiQDs between
obtained after geometry optimization. Ebinds for double and triple ad-
0.42 and 2.15 % for the adsorption in Tdinner and Hex sites. However,
sorptions of Li were then compared to the corresponding single Li ad-
much smaller changes were noticed for the adsorption in the Tdsurface
sorptions. For comparison, the Ebind per Li atom was calculated
site, in which percentage changes in the volume of SiQDs between 0 and
according to:
0.29 % were reported. Interestingly, the percentage change in volume
nELi + ESiQDs -Etotal does not vary with the number of Li adsorption for this site. For the Li
Ebind =
nLi adsorptions in Tdinner and Hex, the percentage of volume change varies
Ebinds for double and triple Li adsorptions of various SiQDs were with the size of SiQD, and the larger volume change was observed for the
given in Table 1. The double Li adsorption has Ebinds around 0.60 eV,
while they are between 0.72 and 1.11 eV for the triple Li adsorption.
Thus, the Ebind increases when more Li atoms are adsorbed on SiQDs.
Hence, multiple Li adsorptions increase the structures’ Ebind and sta-
bility. The highest Ebind was found for the triple Li adsorption in Si39H40,
Si44H42, and Si48H46. Pattarapongdilok and Parasuk [12] studied the
multiple adsorptions of Li in GQDs, They reported that the binding of Li
atom to GQDs become weaker as more Li atoms are added. Also, the
study of Hu and Zhou [35] revealed that the average Ebind for multiple
adsorptions on GQDs is smaller than that of single Li atom adsorption.
Our study suggested that as an anode material SiQDs can provide a
higher charge density as compared to the graphene-based anode. For
single Li adsorption, the Tdinner site is the most preferred. However, the
Tdsurface site becomes more advantageous when more Li atoms are
deposited. Since our largest Si cluster is composed of 48 Si atoms only,
which might not have enough space to accommodate a lot of Li atoms
inside. Thus, Li prefers to adsorb on the surface (outside) in case of
multiple adsorptions. It is possible that the very large SiQD could
comfort more Li atoms inside the cluster and the Tdinner site would be
favored.
In our study, we focused on investigating the adsorption behavior of
Li atoms on SiQDs used in LIB anodes. The primary objective was to
Fig. 4. The percentage change in molecular volume of SiQDs after
analyze the influence of adsorption sites and the number of Li atoms on
Li adsorption.

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F. Mulya et al. Physica E: Low-dimensional Systems and Nanostructures 164 (2024) 116060

smaller sized SiQDs, 2.15 % for Si10H16 and 0.42 % for Si48H46. Thus, the for small SiQDs (n = 10–30) from − 0.66 to − 0.11 eV and the increment
adsorption in Tdsurface causes less volume change than those on Tdinner for medium to large SiQDs (n = 34–46) from 0.48 to 1.03 eV. Thus, the
and Hex. This observation could be explained. The Tdinner and Hex sites Li adsorption whether single or multiple affects Eg. This phenomenon
are inside the SiQD cluster. Li atoms would require space to be included proves that SiQDs as semiconductor materials have the capability to
inside the cluster and that causes the expansion of the molecular accept and release electrons, which is in line with previous studies [24,
framework. There is a larger space inside for the larger cluster. Thus, 25].
there would be less volume expansion for the adsorption in the large To understand how the Li adsorption affects the electronic structure
cluster. For Tdsurface, the adsorption takes place outside and has a very of SiQD, we monitored HOMO and LUMO energies of un-adsorbed and
limited effect on the molecular framework. Therefore, a very small Li-adsorbed SiQDs and displayed in Fig. 6. The Fig. 6a showed energies
volume expansion was observed, and this expansion does not depend on of HOMO and LUMO of un-adsorbed and Li-adsorbed SiQDs in various
the cluster size and the number of Li adsorptions. sites. The Fig. 6b demonstrated the effect of single, double, and triple Li
Therefore, we recommended large-sized SiQDs for anode materials adsorption on HOMO and LUMO energies of SiQDs.
of LIB. Since the integrity of their structures can be maintained upon Li From Fig. 6, while LUMO energies are unaffected by Li adsorption,
deposition (no significant volume change should be realized). HOMO energies of Li-adsorbed SiQDs significantly increase by the
adsorption. As a result, the energy gap decreases with Li adsorption.
3.3. Effect of Li adsorption on the energy gap Thus, the drastic reduction of the energy gap is the result of the incre-
ment of HOMO energies with the adsorption. HOMO energies for un-
One of the disadvantages of Si anode is the electrical conductivity of adsorbed SiQDs are between − 10 and − 7.5 eV, while those for Li-
the material as compared to the carbon-based anode. By nature, Si absorbed SiQDs are around − 5 eV. The HOMO energy for the Li atom
crystal is a semi-conductor with a band gap of around 1.2 eV [36] is − 4.16 eV. Thus, the increment of HOMO energies is probably due to
whereas graphite is a conductor. The band gap is normally used as a the charge transfer from Li to SiQD. The increase in HOMO energies is
measure of the conductivity of the material. For non-periodic system, site- but not size-dependent. It changes the most for Tdsurface and Hex,
the energy difference between the highest occupied molecular orbital and to a lesser extent for Tdinner. From Fig. 6b, the adsorption of 2nd and
(EHOMO) and lowest unoccupied molecular orbital (ELUMO) is used to 3rd Li atoms does not vary the HOMO energy greatly. Therefore, mul-
estimate the energy gap (Eg), which addresses the conductivity for this tiple adsorptions should not affect the energy gap of Li-adsorbed SiQDs.
kind of material instead of the band gap. Thus, from our study, we can conclude that large-sized SiQDs are good
Energy gaps of un-adsorbed and Li-adsorbed SiQDs were displayed in anode materials for LIB due to their high Li adsorption capacity and less
Fig. 5 (see also in Table S2). The un-adsorbed SiQDs have an Eg between volume expansion with reasonable conductivity.
5.95 (Si48H46) and 8.09 (Si10H16) eV and the Eg varies with the cluster
size, where the larger SiQDs have a smaller Eg. One should notice the 4. Conclusions
difference for Eg of 2.34 eV between the smallest and the largest values.
After Li adsorption, the Eg is greatly reduced as shown in Fig. 5. In other We have investigated Li adsorptions in ten hydrogenated SiQDs:
words, SiQDs becomes more conductive after the Li adsorption. For Si10H16, Si14H20, Si18H24, Si22H28, Si26H30, Si30H34, Si35H36, Si39H40,
single Li adsorption, the Eg was found between 2.33 and 4.12 eV. Thus, a Si44H42, and Si48H46, as well as their structural and electronic properties.
reduction of around 4 eV was observed. For Li-adsorbed SiQDs, in For Li adsorptions, five sites, i.e., bridge (B), on-top (T), hollow-
addition to cluster size, the Eg also depends on adsorption sites as well as tetrahedral inner (Tdinner), hollow-tetrahedral surface (Tdsurface), and
the number of adsorbed Li atoms. However, differentiation of the energy hollow-hexagonal (Hex) were considered. For the same SiQD, the Li
gap between various adsorption sites and between the number of Li atom binds more strongly in Tdinner and Tdsurface than in the other sites.
adsorptions are not as significant. Comparing different adsorption sites, For different sizes of SiQDs, the Ebind varies very little. Thus, the binding
SiQDs with Li adsorption on Tdinner have the largest Eg followed by depends on the adsorption site. The stronger binding was observed for
Tdsurface and Hex, respectively. For the adsorption in Tdsurface, the double Tdinner with Ebind between 0.80 and 1.00 eV, while the adsorption in
Li adsorption increases Eg of SiQDs from 0.05 to 0.35 eV depending on Tdsurface gives a weaker binding with energies between 0.18 and 0.30 eV.
the cluster size, while the triple Li adsorption causes the reduction of Eg Interestingly, the binding of Li in the Hex site is negative (unstable) for
all SiQDs. Therefore, Tdinner is the most preferred adsorption site for any
SiQDs. Furthermore, we found the Ebind to increase as more Li atoms are
added to SiQDs. This suggests that SiQD could accommodate more Li
atoms per structure and the anode which makes from SiQDs could
provide high capacity. To address the life cycle problem of a Si anode,
the change of molecular volume of various SiQDs after Li adsorption was
evaluated. Our results showed that the change in volume does not vary
with the number of Li adsorption, but it depends on the adsorption site
and cluster size. The larger size SiQD tends to have a smaller volume
change. Moreover, there is less variation in the percentage change in
volume for the adsorption in Tdsurface (at the most 0.29 %) when
compared to that in Tdinner and Hex (at the most 2.15 %). To avoid the
volume expansion owing to Li adsorption, a large SiQD is then recom-
mended. The effect of Li adsorption on the electronic properties (energy
gap) of SiQDs was monitored. The energy gap of un-adsorbed SiQDs
decreases with the cluster size ranging from 5.95 to 8.09 eV. With Li
adsorption, the energy gap is reduced by roughly 4 eV from its corre-
sponding un-adsorbed SiQD value, remaining size dependent. Thus,
SiQDs become more conductive after adsorption. The dependency on the
adsorption site as well as the numbers of Li adsorption is less pro-
nounced. By monitoring HOMO and LUMO energies, we found ELUMO to
be unaltered by the adsorption, while EHOMO is raised by around 4 eV for
Fig. 5. Energy gaps of various sizes of un-adsorbed and nLi-adsorbed SiQDs. all sites, cluster sizes, and numbers of Li adsorption. Therefore, large-

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F. Mulya et al. Physica E: Low-dimensional Systems and Nanostructures 164 (2024) 116060

Fig. 6. HOMO, LUMO energies (eV) of SiQDs, (a) single and (b) multiple Li adsorbed on SiQDs (Li-SiQDs and nLi-SiQDs).

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