TY - JOUR
T1 - Interactions of a conjugated molecular diode with small metal clusters of Cu, Ag, and Au
T2 - First-principles calculations
AU - Majumder, Chiranjib
AU - Briere, Tina
AU - Mizuseki, Hiroshi
AU - Kawazoe, Yoshiyuki
PY - 2002/10/22
Y1 - 2002/10/22
N2 - Electronic structure calculations were performed for a molecular diode connected with group 11 metal clusters (Cun, Agn, and Aun). One and three metal atoms were used as model systems to study the interactions between the molecule and metal atoms. It was found that while the inclusion of Au scarcely affects the unoccupied molecular orbitals, the effect is more pronounced in the cases of Cu and Ag.
AB - Electronic structure calculations were performed for a molecular diode connected with group 11 metal clusters (Cun, Agn, and Aun). One and three metal atoms were used as model systems to study the interactions between the molecule and metal atoms. It was found that while the inclusion of Au scarcely affects the unoccupied molecular orbitals, the effect is more pronounced in the cases of Cu and Ag.
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U2 - 10.1063/1.1509053
DO - 10.1063/1.1509053
M3 - Article
AN - SCOPUS:0037159428
SN - 0021-9606
VL - 117
SP - 7669
EP - 7675
JO - Journal of Chemical Physics
JF - Journal of Chemical Physics
IS - 16
ER -