First-principles calculation on the zero-bias conductance of a gold/1,4-diaminobenzene/gold molecular junction

Nanotechnology

Volumn 18, Issue 34, 2007, Pages

  Ning, Jing ^a   Li, Rui ^a   Shen, Xin ^a   Qian, Zekan ^a   Hou, Shimin ^a   Rocha, A R ^b   Sanvito, S ^b  

^a PEKING UNIVERSITY   (China)

^b TRINITY COLLEGE DUBLIN   (Ireland)

Author keywords

[No Author keywords available]

Indexed keywords

BENZENE; DENSITY FUNCTIONAL THEORY; ELECTRIC CONDUCTANCE; GREEN'S FUNCTION;

1,4-DIAMINOBENZENE/GOLD MOLECULAR JUNCTION; CONJUGATED ORBITALS; HIGHEST OCCUPIED MOLECULAR ORBITAL (HOMO); TRANSMISSION COEFFICIENT;

GOLD COMPOUNDS;

GOLD; NITROGEN; PHENYLENEDIAMINE;

AB INITIO CALCULATION; ARTICLE; ATOM; CHEMICAL BOND; CONDUCTANCE; DENSITY FUNCTIONAL THEORY; GEOMETRY; MATHEMATICAL ANALYSIS; MOLECULAR INTERACTION; NON EQUILIBRIUM GREEN FUNCTION; PRIORITY JOURNAL;

EID: 34547785582     PISSN: 09574484     EISSN: 13616528     Source Type: Journal    
DOI: 10.1088/0957-4484/18/34/345203     Document Type: Article

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