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First-principles study of the electronic transport properties of a C131 -based molecular junction

โœ Scribed by Peng Zhao; Desheng Liu

Book ID
113915481
Publisher
Elsevier Science
Year
2011
Tongue
English
Weight
603 KB
Volume
151
Category
Article
ISSN
0038-1098

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First-principles study of the electronic
First-principles study of the electronic transport properties of the anthraquinone-based molecular switch
โœ P. Zhao; D.S. Liu; P.J. Wang; Z. Zhang; C.F. Fang; G.M. Ji ๐Ÿ“‚ Article ๐Ÿ“… 2011 ๐Ÿ› Elsevier Science ๐ŸŒ English โš– 769 KB

By applying non-equilibrium Green's function (NEGF) formalism combined with first-principles density functional theory (DFT), we have investigated the electronic transport properties of the anthraquinonebased molecular switch. The molecule that comprises the switch can be converted between the hydro