First-principles study on quantum-transport properties of single molecule depending on adsorption conditions

Computer Physics Communications

Volumn 182, Issue 1, 2011, Pages 103-105

  Egami, Yoshiyuki ^a   Yamada, Keita ^a  

^a NAGASAKI UNIVERSITY   (Japan)

Author keywords

Conjugate system; Electron transport property; First principles calculation; Organic molecular chain

Indexed keywords

AU ELECTRODES; CONDUCTING ELECTRONS; CONJUGATE SYSTEMS; ELECTRON TRANSPORT; FIRST-PRINCIPLES; FIRST-PRINCIPLES CALCULATION; FIRST-PRINCIPLES STUDY; MOLECULAR CHAINS; SINGLE MOLECULE;

ADSORPTION; DENSITY FUNCTIONAL THEORY; ELECTRON TRANSITIONS; ELECTRON TRANSPORT PROPERTIES; QUANTUM CHEMISTRY;

TRANSPORT PROPERTIES;

EID: 78149359484     PISSN: 00104655     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cpc.2010.07.032     Document Type: Conference Paper

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