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DFT Study of the Transport Properties of Molecular Wire at Low Bias
Author(s) -
Qi YuanHua,
Guan DaRen,
Liu ChengBu
Publication year - 2006
Publication title -
chinese journal of chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.28
H-Index - 41
eISSN - 1614-7065
pISSN - 1001-604X
DOI - 10.1002/cjoc.200690062
Subject(s) - chemistry , density functional theory , symmetry (geometry) , coupling (piping) , work (physics) , atom (system on chip) , molecule , electronic structure , computational chemistry , benzene , condensed matter physics , molecular physics , chemical physics , thermodynamics , geometry , physics , mathematics , organic chemistry , computer science , embedded system , mechanical engineering , engineering
Using the non‐equilibrium Green functions (NEGF) and density functional theory (DFT) method, a calculation of the transport properties of the Au‐di‐thiol‐benzene (DTB) sandwich system was performed. The results show that both the remaining H atom at the end of the DTB molecule and the increased S‐Au surface distance will decrease the electronic transport significantly. The applied bias would change the symmetry of the system electronic structure. Our result was qualitatively consistent with the experiment, but there existed a gap of three orders of magnitude , and this was attributed to the different coupling geometry between the theoretical work and the experiment.