Interactions of a conjugated molecular diode with small metal clusters of Cu, Ag, and Au: First-principles calculations

Journal of Chemical Physics

Volumn 117, Issue 16, 2002, Pages 7669-7675

  Majumder, Chiranjib ^a,b   Briere, Tina ^b   Mizuseki, Hiroshi ^b   Kawazoe, Yoshiyuki ^b  

^a BHABHA ATOMIC RESEARCH CENTRE   (India)

^b TOHOKU UNIVERSITY   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

CALCULATIONS; CHARGE TRANSFER; CHEMICAL BONDS; COMPLEXATION; COPPER; CORRELATION METHODS; ELECTRONIC STRUCTURE; GOLD; INTERFACES (MATERIALS); MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION; SILVER;

CONJUGATED MOLECULAR DIODE; HYBRID EXCHANGE-CORRELATION ENERGY; METAL CLUSTERS; METAL-SULFUR BONDS; NATURAL BOND ORBITAL ANALYSIS;

MOLECULAR DYNAMICS;

EID: 0037159428     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1509053     Document Type: Article

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