Effects of the molecule-electrode interface on the low-bias conductance of Cu-H<inf>2</inf>-Cu single-molecule junctions
Citation:
Jiang Z, Wang H, Shen Z, Sanvito S, Hou S, Effects of the molecule-electrode interface on the low-bias conductance of Cu-H<inf>2</inf>-Cu single-molecule junctions, Journal of Chemical Physics, 145, 4, 2016, 044701-Download Item:
Abstract:
The atomic structure and electronic transport properties of a single hydrogen molecule connected
to both symmetric and asymmetric Cu electrodes are investigated by using the non-equilibrium
Green’s function formalism combined with the density functional theory. Our calculations show that
in symmetric Cu–H
2
–Cu junctions, the low-bias conductance drops rapidly upon stretching, while
asymmetric ones present a low-bias conductance spanning the 0.2–0.3 G
0
interval for a wide range
of electrode separations. This is in good agreement with experiments on Cu atomic contacts in a
hydrogen environment. Furthermore, the distribution of the calculated vibrational energies of the two
hydrogen atoms in the asymmetric Cu–H
2
–Cu junction is also consistent with experiments. These
findings provide clear evidence for the formation of asymmetric Cu–H
2
–Cu molecular junctions in
breaking Cu atomic contacts in the presence of hydrogen and are also helpful for the design of molec-
ular devices with Cu electrodes
Sponsor
Grant Number
Science Foundation Ireland (SFI)
12 / RC / 2278
Author's Homepage:
http://people.tcd.ie/sanvitosDescription:
PUBLISHEDExport Date: 5 January 2017
Author: SANVITO, STEFANO
Type of material:
Journal ArticleCollections
Series/Report no:
Journal of Chemical Physics145
4
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Full text availableKeywords:
Cu electrodesDOI:
http://dx.doi.org/10.1063/1.4959287Metadata
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