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

Chiranjib Majumder; Tina Briere; Hiroshi Mizuseki; Yoshiyuki Kawazoe

doi:10.1063/1.1509053

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

Chiranjib Majumder, Tina Briere, Hiroshi Mizuseki, Yoshiyuki Kawazoe

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38 Scopus citations

Abstract

Electronic structure calculations were performed for a molecular diode connected with group 11 metal clusters (Cu_n, Ag_n, and Au_n). 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.

Original language	English (US)
Pages (from-to)	7669-7675
Number of pages	7
Journal	Journal of Chemical Physics
Volume	117
Issue number	16
DOIs	https://doi.org/10.1063/1.1509053
State	Published - Oct 22 2002
Externally published	Yes

ASJC Scopus subject areas

General Physics and Astronomy
Physical and Theoretical Chemistry

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abstract = "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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AU - Majumder, Chiranjib

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

Abstract

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