Affordable Access

Publisher Website

Electron transport in carbon wires in contact with Ag electrodes: a detailed first principles investigation.

Authors
Type
Published Article
Journal
Physical Chemistry Chemical Physics
1463-9076
Publisher
The Royal Society of Chemistry
Publication Date
Volume
17
Issue
28
Pages
18413–18425
Identifiers
DOI: 10.1039/c5cp02796a
PMID: 26106869
Source
Medline

Abstract

The structure and electronic properties of carbon atom chains Cn in contact with Ag electrodes are investigated in detail with first principles means. The ideal Ag(100) surface is used as a model for binding, and electron transport through the chains is studied as a function of their length, applied bias voltage, presence of capping atoms (Si, S) and adsorption site. It is found that the metal-molecule bond largely influences electronic coupling to the leads. Without capping atoms the quality of the electric contact improves when increasing the carbon atom coordination number to the metal (1, 2 and 4 for adsorption on a top, bridge and hollow position, respectively) and this finding translates almost unchanged in more realistic tip-like contacts which present one, two or four metal atoms at the contact. Current-voltage characteristics show Ohmic behaviour over a wide range of bias voltages and the resulting conductances change only weakly when increasing the wire length. The effect of a capping species is typically drastic, and either largely reduces (S) or largely increases (Si) the coupling of the wire to the electrodes. Comparison of our findings with recent experimental results highlights the limits of the adopted approach, which can be traced back to the known gap problem of density-functional-theory.

There are no comments yet on this publication. Be the first to share your thoughts.

Statistics

Seen <100 times
0 Comments
F