Molecular simulations of the formation of gold-moleculegold junctions in moletronics device

【Author】

Huachuan Wang;Yongsheng Leng;

【Abstract】

<正>We perform classical molecular simulations by combining grand canonical Monte Carlo(GCMC) sampling with molecular dynamics (MD) simulation to explore the dynamic gold nanojunctions in a benzenedithiol(BDT) solvent.With the aid of a simple driving-

【Keywords】

BDT;Molecular simulations of the formation of gold-moleculegold junctions in moletronics device;MD;

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