Effect of substituent groups on the electronic properties of a molecular device: An ab initio theoretical study

Journal of Molecular Structure: THEOCHEM

Volumn 681, Issue 1-3, 2004, Pages 65-69

  Majumder, Chiranjib ^a,b   Mixzuseki, Hiroshi ^a   Kawazoe, Yoshiyuki ^a  

^a TOHOKU UNIVERSITY   (Japan)

^b BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

Electron transport; Molecular electronics; Molecular wire

Indexed keywords

ACETYLENE; BENZENE; HYDROGEN;

AB INITIO CALCULATION; ARTICLE; DENSITY FUNCTIONAL THEORY; DEVICE; ELECTRON TRANSPORT; ELECTRONICS; GEOMETRY; MATHEMATICAL ANALYSIS; MOLECULAR DYNAMICS; THEORETICAL STUDY;

EID: 3543022136     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.05.013     Document Type: Article

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