First-principles study of substituents effect on molecular junctions: Towards molecular rectification

Computational Materials Science

Volumn 42, Issue 4, 2008, Pages 638-642

  Li, Yanwei ^a,b   Yin, Geping ^a   Yao, Jinhuan ^b   Zhao, Jianwei ^c  

^a HARBIN INSTITUTE OF TECHNOLOGY   (China)

^b GUILIN UNIVERSITY OF TECHNOLOGY   (China)

^c NANJING UNIVERSITY   (China)

Author keywords

Electron transport; Molecular electronics; Molecular rectification; Nonequilibrium Green's function technique

Indexed keywords

DENSITY FUNCTIONAL THEORY; ELECTRON ENERGY LEVELS; ELECTRON TRANSPORT PROPERTIES; GREEN'S FUNCTION; MOLECULAR ORBITALS; POLYACETYLENES;

CURRENT VOLTAGE ASYMMETRY; MOLECULAR RECTIFICATION; MOLECULAR WIRES; NONEQUILIBRIUM GREEN'S FUNCTION TECHNIQUE;

MOLECULAR ELECTRONICS;

EID: 43049163853     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.commatsci.2007.09.018     Document Type: Article

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