Open AccessTheoretical study of the electron transport in the molecular contact
Author(s) -
Niu Xiu-Ming,
Yan Qi
Publication year - 2008
Publication title -
wuli xuebao
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.199
H-Index - 47
ISSN - 1000-3290
DOI - 10.7498/aps.57.6926
Subject(s) - density functional theory , electron transport chain , conductance , feynman diagram , electron , physics , molecule , materials science , condensed matter physics , quantum mechanics , chemistry , biochemistry
Based on the density functional theory (DFT) and non-equilibrium Green function (NEGF) method, we present calculations of the electron transport properties of a hydrogen molecule contacting two Pt micro-electrodes. The conductance we obtained agrees well with that of the experiment. The conceptual picture of Feynman path is used to explain our result. The local states of the contact are related to the peaks of the transmission spectrum.