Experimental Characterization of Simple Single-Molecule Junctions

Experimental characterization
of simple single-molecule
junctions
In collaboration with ...

Kamerlingh Onnes Laboratory, Leiden University
Darko Djukic
Yves Noat
Roel Smit
Carlos Untiedt
& JvR
Leiden: Marc van Hemert

IBM Yorktown Heights: Norton Lang
Technical University of Denmark: Kristian Thygesen, Karsten Jacobsen.
Mechanically Controllable Break Junction
Mechanically Controllable Break Junction
Conductance (2e /h)
8
7
6
5
4
3
2
1
0
Gold, 4.2 K
50
100 150 200 250 300

Piezo-voltage (V)
5
5
0
4
0
3
0
2
0
10
001234
2
G
[2e/h]
#points(x103)
Conductance histogram for Au
22
C
onductance(2e/h)
5
4
P
t
3
2
1
0.02.0P
.iezo0
4
6
.
0
voltage(V
)
Conductance curve for Pt
N
um
berofcounts
.0.8
0
6
P
t
.0.4
0
2
0.0123
4
5
6
7
8
2
C
onductance(2e/h)
Conductance histogram for Pt
C
onductance(2e/h)
5
P
t
/
H
4
2
3
P
t
2
1
0.02.0P
.iezo0
4
6
.
0
voltage(V
)
Conductance curve for Pt/H2
.0.8
0
P
t
/
H
2
6
P
t
.0.4
0
2
0.0123
4
5
6
7
8
C
onductance(2e2/h)
N
um
berofcounts
Conductance histogram for Pt/H2
Bias voltage 140 mV
10
Principle of point contact spectroscopy

E
eV
G decreases for eV >

k
11
0,95
0,94
dI/dV (2e /h)
Pt/H2
Point contact
spectrum for Pt/H2
Modulation: 1 mV, 7
kHz
Recording time: 10 s
Temperature: 4.2 K
0,93
0,92
dG/dV (a.u.)
0,04
63.5 mV
0,02
0,00
- 63.5 mV
-0,02
-0,04
-100
-50
50
100
Bias voltage (mV)
12
40
10
Isotope shift
35
9
8
Counts
Pt + HD
40
55
60
45
50
6
5
4
3
2
1
0
7
6
Counts
50
Pt-H2 not scaled

Pt-D2 by 2
Pt-HD by (3/2)
10
45
50
55
60
65
70
Vibration mode energy [meV]
Pt + H2
Pt + D2
45
4
3
2
1
0
30
40
50
60
70
Vibration mode energy [meV]
80
13
75
.1.7
1
0
0
.
9
4
1
.
0
9
6
8
0
.
9
2
1
.
0
7
.1.6
1
0
.
9
0
1
.
0
5
6
4
0
.
8
1
.
0
3
.1.6
1
2
0
.
8
6
1
.
0
1
6
0
0
.
8
4
0
.
9
1.58-50050B
0
.
8
2
-ia
5
0
0
5
0
5
0
0
5
0
svoltage(m
V
)
G
(V
)=dI/dV
(2e2/h)
Conductance fluctuations: 3 examples

Au
14
Principle of conductance fluctuations

in ballistic contacts
15
.1
2
0
.1
8
.1
6
.1
4
.1
2
.0
0
.0
8
.0
6
.0
4
.0.2
001234
2
G
[2e/h]
]
G
V[G
o/V
RMS fluctuations measured for Au

Gold
Au
16
Conductance fluctuations
6000
T = 0.97 (1)
4000
3000
2000
GV (a.u.)
Counts
5000
1000
0
0
2
Conductance (2e /h)

Smit et al., Nature 419, 906
17
0,96
PtH2 (no. 13)
0,94
1,02
1,01
1,00
0,0
0,0
d I/dV (a.u.)
0,92
d I/dV (a.u.)
1,03
dI/dV (G0)
dI/dV (G0)
More frequencies
and stretching dependence
-100 -80 -60 -40 -20 0
20 40 60 80 100
-0,2
-100 -80 -60 -40 -20 0
Energy (meV)
PtH2 (no. 14, stretched no.13)
0,94
dI/dV (G0)
dI/dV (G0)
Energy (meV)
0,96
-100 -80 -60 -40 -20 0
20 40 60 80 100
Energy (meV)
0,96
0,94
0,92
0,1
0,0
d I/dV (a.u.)
d I/dV (a.u.)
0,92
0,0
20 40 60 80 100
-0,1
-100 -80 -60 -40 -20 0
20 40 60 80 100
Energy (meV)
18
New local density calculations
K.S.Thygesen and K.W. Jacobsen (unpublished)
19
Vibration modes of a Pt H2 Pt bridge
PtH2
Count
50
40
30
20
10
0
20
40
60
80
Energy (meV)
100
120
20
PtD2
0,98
0,96
0,0
d I/dV (a.u.)
dI/dV (G0)
PtD
2
Vibration modes for Deuterium,
PtD
2Pt
-0,2
-100 -80 -60 -40 -20 0
20 40 60 80 100
Energy (meV)
21
dI/dV (G0)
PtDPtD
Vibration modes for Deuterium,
2
2Pt
1,04
1,02
1,00
0,1
0,0
d I/dV (a.u)
0,98
same as
stretched by 0.05 nm
-0,1
-100 -80 -60 -40 -20 0
20 40 60 80 100
Energy (meV)
22
PtD2
PtD2 stretching
K.S.Thygesen and K.W. Jacobsen

(unpublished)
Energy (meV)
90
85
50
45
-0,7 -0,6 -0,5 -0,4 -0,3 -0,2 -0,1 0,0
X (A)
23
Comparison H2 and D2
PtH2
Count
50
40
30
20
10
0
0
70
20
40
60
100
120
Energy (meV)
60
PtD2
50
Count
80
40
30
20
10
0
20
40
60
80
Energy (meV)
100
120
24
Scaling of the modes by m

70
PtD2
PtD2 2
PtD2
PtH2
PtH2
60
50
Count
40
30
20
10
0
20
40
60
80
100
Energy (meV)
120
140
25
Scaling of the modes by m

70
PtD2
PtD2 2
PtD2
PtHD
3/2
PtHD
PtH2
PtH2
60
Count
50
40
30
20
10
0
20
40
60
80
Energy (meV)
100
120
140
26
A test case for model calculations

N. Lang (Nature 419 (2002) 906) .
Conduction by antibonding orbitals.
G = 0.9 G0.
M.C. van Hemert, (Nature 419 (2002) 906)
J. Kuipers and M.C. van Hemert, unpublished
27
Y. Garcia, J.J. Palacios, et al., cond-mat/0310098

Conduction by bonding orbitals. E=23eV.
G = 0.2 G0.
28

J. Heurich, F. Pauli, J.C.
Cuevas, W. Wenzel and G.
Schn, Nanotechnology 14
(2003) R29.
Conduction by bonding
orbitals. E = 24eV.
G = 0.86 G0
29
K. Thygesen and K.W. Jacobsen,

unpublished.
Conduction by antibonding
orbitals. E = 10-13 eV.
G = 1.0 G0
30
dI/dV (2e /h)
CO and Pt (preliminary)
20000
Pt
0,96
0,1
0,0
-0,1
d I/dV (a.u.)
-50-40-30-20-10 0 10 20 30 40 50
Conductance (2e /h)

2
dI/dV (2e /h)
Pt-CO
0,2
0,0
-0,2
Pt-CO
0,98
0,96
0,94
0,92
0,90
-0,2
0,0
0,98
0,96
0,94
0,92
0,90
0,2
Energy (meV)
d I/dV (a.u.)
dI/dV (2e /h)
Pt-CO
0,94
10000
d I/dV (a.u.)
Counts
Pt-CO
0,98
-80 -60 -40 -20 0 20 40 60 80

Energy (meV)
-100
-50
Energy (meV)
50
100
31
Conclusions
Molecular hydrogen forms a nearly ideal conductor when
placed between Pt electrodes, despite the closed-shell
character of the free molecule.
Single-molecule junctions can be characterized by the
vibration modes, their stretching dependence, by the
conductance and by the number of conduction channels.
Hydrogen forms a good test-case for model calculations.
More work on larger organic molecules
Universiteit Leiden
32
Switching behavior for HD

0,98
0,96
0,94
0,2
0,1
0,0
-0,1
-0,2
-100 -80 -60 -40 -20 0
1,04
1,02
20 40 60 80 100
Energy (meV)
G (G0)
d I/dV (a.u.)
dI/dV (G0)
Pt-HD switching
Pt-D2
1,00
0,98
0,96
Pt-HD (low)
0,94
0,92
-100 -80 -60 -40 -20 0
20 40 60 80 100
Energy (meV)
33
PtHD puzzle
Switching during stretching
80
Energy (meV)
70
60
50
40
-1,5
-1,0
x ()
-0,5
0,0
34

Experimental Characterization of Simple Single-Molecule Junctions

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Experimental characterization

In collaboration with ...

Leiden: Marc van Hemert

Mechanically Controllable Break Junction

Mechanically Controllable Break Junction

Conductance (2e /h)

100 150 200 250 300

Conductance histogram for Au

Conductance histogram for Pt/H2

Bias voltage 140 mV

Principle of point contact spectroscopy

G decreases for eV >

dI/dV (2e /h)

Bias voltage (mV)

Pt-H2 not scaled

Vibration mode energy [meV]

Vibration mode energy [meV]

Conductance fluctuations: 3 examples

Principle of conductance fluctuations

RMS fluctuations measured for Au

Conductance (2e /h)

PtH2 (no. 13)

-100 -80 -60 -40 -20 0

PtH2 (no. 14, stretched no.13)

-100 -80 -60 -40 -20 0

New local density calculations

K.S.Thygesen and K.W. Jacobsen (unpublished)

Vibration modes of a Pt H2 Pt bridge

K.S.Thygesen and K.W. Jacobsen

Scaling of the modes by m

Scaling of the modes by m

A test case for model calculations

M.C. van Hemert, (Nature 419 (2002) 906)

J. Kuipers and M.C. van Hemert, unpublished

A test case for model calculations

Y. Garcia, J.J. Palacios, et al., cond-mat/0310098

A test case for model calculations

A test case for model calculations

K. Thygesen and K.W. Jacobsen,

dI/dV (2e /h)

Conductance (2e /h)

dI/dV (2e /h)

dI/dV (2e /h)

-80 -60 -40 -20 0 20 40 60 80

Switching behavior for HD

Switching during stretching

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