Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study

S. Piccinin; Annabella Selloni; S. Scandolo; Roberto Car; G. Scoles

doi:10.1063/1.1602057

Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study

S. Piccinin, Annabella Selloni, S. Scandolo, Roberto Car, G. Scoles

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Abstract

The electronic properties of conjugated and saturated dithiol molecules sandwiched between two Au(111) electrodes were studied. The first principles density functional calculations with a slab geometry were used. The behavior of the local density of electronic states (LDOS) for benzene-, dibenzene-, and xylyl-dithiol molecules was analyzed.

Original language	English (US)
Pages (from-to)	6729-6735
Number of pages	7
Journal	Journal of Chemical Physics
Volume	119
Issue number	13
DOIs	https://doi.org/10.1063/1.1602057
State	Published - Oct 1 2003

All Science Journal Classification (ASJC) codes

General Physics and Astronomy
Physical and Theoretical Chemistry

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10.1063/1.1602057

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title = "Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study",

abstract = "The electronic properties of conjugated and saturated dithiol molecules sandwiched between two Au(111) electrodes were studied. The first principles density functional calculations with a slab geometry were used. The behavior of the local density of electronic states (LDOS) for benzene-, dibenzene-, and xylyl-dithiol molecules was analyzed.",

author = "S. Piccinin and Annabella Selloni and S. Scandolo and Roberto Car and G. Scoles",

year = "2003",

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doi = "10.1063/1.1602057",

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publisher = "American Institute of Physics",

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T1 - Electronic properties of metal-molecule-metal systems at zero bias

T2 - A periodic density functional study

AU - Piccinin, S.

AU - Selloni, Annabella

AU - Scandolo, S.

AU - Car, Roberto

AU - Scoles, G.

PY - 2003/10/1

Y1 - 2003/10/1

N2 - The electronic properties of conjugated and saturated dithiol molecules sandwiched between two Au(111) electrodes were studied. The first principles density functional calculations with a slab geometry were used. The behavior of the local density of electronic states (LDOS) for benzene-, dibenzene-, and xylyl-dithiol molecules was analyzed.

AB - The electronic properties of conjugated and saturated dithiol molecules sandwiched between two Au(111) electrodes were studied. The first principles density functional calculations with a slab geometry were used. The behavior of the local density of electronic states (LDOS) for benzene-, dibenzene-, and xylyl-dithiol molecules was analyzed.

UR - https://www.scopus.com/pages/publications/0142084715

UR - https://www.scopus.com/inward/citedby.url?scp=0142084715&partnerID=8YFLogxK

U2 - 10.1063/1.1602057

DO - 10.1063/1.1602057

M3 - Article

AN - SCOPUS:0142084715

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VL - 119

SP - 6729

EP - 6735

JO - Journal of Chemical Physics

JF - Journal of Chemical Physics

IS - 13

ER -

Electronic properties of metal-molecule-metal systems at zero bias: A periodic density functional study

Abstract

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