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First-principles study of length dependence of conductance in alkanedithiols

Yuwei Zhou,Feng-Xian Jiang,H. Chen,Ryunosuke Note,Hiroshi Mizuseki,Yoshiyuki Kawazoe

Conductance

Formalism (music)

Non-equilibrium thermodynamics

2008

Electronic transport properties of alkanedithiols are calculated by a first-principles method based on density functional theory and nonequilibrium Green’s function formalism. At small bias, the I-V characteristics are linear and the resistances conform to the Magoga’s exponential law. The calculated length-dependent decay constant γ which reflects the effect of internal molecular structure is in accordance with most experiments quantitatively. Also, the calculated effective contact resistance R0 is in good agreement with the results of repeatedly measuring molecule-electrode junctions [B. Xu and N. Tao, Science 301, 1221 (2003)].

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“First-principles study of length dependence of conductance in alkanedithiols” is a paper by Yuwei Zhou Feng-Xian Jiang H. Chen Ryunosuke Note Hiroshi Mizuseki Yoshiyuki Kawazoe published in 2008. It has an Open Access status of “closed”. You can read and download a PDF Full Text of this paper here.