Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(1 1 1) surfaces via thiol and thiolate bonds

Computational Materials Science

Volumn 27, Issue 1-2, 2003, Pages 151-160

  Stokbro, K ^a   Taylor, J ^a   Brandbyge, M ^a   Mozos, J L ^b   Ordejon P ^b  

^a TECHNICAL UNIVERSITY OF DENMARK   (Denmark)

^b INSTITUT DE CIÈNCIA DE MATERIALS DE BARCELONA ICMAB CSIC   (Spain)

Author keywords

Ab initio calculations; Molecular electronics; Nonequilibrium Green's functions; Quantum transport

Indexed keywords

ELECTROCHEMISTRY; ELECTRODES; ELECTRON TRANSPORT PROPERTIES; GOLD; GREEN'S FUNCTION; NANOSTRUCTURED MATERIALS; QUANTUM THEORY;

DENSITY FUNCTIONAL THEORY (DFT);

BENZENE;

EID: 0037371714     PISSN: 09270256     EISSN: None     Source Type: Journal    
DOI: 10.1016/S0927-0256(02)00439-1     Document Type: Conference Paper

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