Understanding the variation of the electrostatic potential along a biased molecular wire

Nano Letters

Volumn 3, Issue 6, 2003, Pages 737-740

  Lang, Norton D ^a   Avouris, Phaedon ^a,b  

^a IBM T J WATSON RESEARCH CENTER   (United States)

^b Columbia University ^*  (United States)

Author keywords

[No Author keywords available]

Indexed keywords

METAL;

ARTICLE; ATOM; CALCULATION; CHEMICAL STRUCTURE; CONDUCTANCE; ELECTRIC POTENTIAL; ELECTRON; MOLECULE; POLARIZATION;

EID: 0141451990     PISSN: 15306984     EISSN: None     Source Type: Journal    
DOI: 10.1021/nl034166k     Document Type: Article

References (39)

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28. -1, with n being the mean interior electron number density in the metal.
29. 7 wire, the C-Si spacing is taken to be 3.15 au.
30. To determine the charge transfer, the carbon chain, attached to the electrodes, was surrounded by a cylinder of radius 1.75 au (with ends 1.75 au from the outermost atoms), and the charge density was integrated within this cylinder. The difference between the total charge determined this way and the charge of the free carbon chain within the same cylinder was taken as the transferred charge. The value for the cylinder radius was chosen to enclose most of the density around each atom residing in π orbitals.
31. The values in the bar graph are obtained as follows: We surround each atom in the free atomic chain and in the chain linked to the electrodes by a sphere of radius 1.75 au and integrate the electronic charge enclosed. Each bar height is then the difference of the charge on the corresponding atom between the chain linked to the two electrodes and the free chain. The sphere radius that is chosen is larger than half of the 2.5-au interatomic bond length, so there is some small amount of double counting of charge in the bar graph, but a radius of 1.25 au, although avoiding this double counting, would be too small to give a good picture of the charge in the π states.
32. 7, the same box size and number of Fourier components for both cases should of course be used.
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