Structure of small Aun, Agn, and Cun clusters (n=2-4) on rutile TiO2(110): A density functional theory study

Devina Pillay; Gyeong S. Hwang

doi:10.1016/j.theochem.2006.03.040

Structure of small Au_n, Ag_n, and Cu_n clusters (n=2-4) on rutile TiO₂(110): A density functional theory study

Devina Pillay, Gyeong S. Hwang

Research output: Contribution to journal › Article › peer-review

12 Scopus citations

Abstract

We examine the structure of small Au_n, Ag_n, and Cu_n (n=2-4) clusters on rutile TiO₂(110) surfaces using density functional theory calculations. Based on the comparison of supported and gas-phase clusters, we also discuss the effect of the cluster-substrate interaction on the atomic structure of small Au, Ag, and Cu clusters grown on TiO₂(110).

Original language	English
Pages (from-to)	129-133
Number of pages	5
Journal	Journal of Molecular Structure: THEOCHEM
Volume	771
Issue number	1-3
DOIs	https://doi.org/10.1016/j.theochem.2006.03.040
State	Published - 12 Oct 2006

Keywords

copper
Density functional theory calculations
gold
growth
metal
metal-oxide
silver
titantium dioxide

Access to Document

10.1016/j.theochem.2006.03.040

Cite this

@article{954ba805502545718d7fbb86899149ed,

title = "Structure of small Aun, Agn, and Cun clusters (n=2-4) on rutile TiO2(110): A density functional theory study",

abstract = "We examine the structure of small Aun, Agn, and Cun (n=2-4) clusters on rutile TiO2(110) surfaces using density functional theory calculations. Based on the comparison of supported and gas-phase clusters, we also discuss the effect of the cluster-substrate interaction on the atomic structure of small Au, Ag, and Cu clusters grown on TiO2(110).",

keywords = "copper, Density functional theory calculations, gold, growth, metal, metal-oxide, silver, titantium dioxide",

author = "Devina Pillay and Hwang, {Gyeong S.}",

note = "Funding Information: The authors acknowledge the Welch Foundation (Grant no. F-1535) for their financial support of this work. All our calculations were performed using supercomputers in Texas Advanced Computing Center at the University of Texas at Austin.",

year = "2006",

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T1 - Structure of small Aun, Agn, and Cun clusters (n=2-4) on rutile TiO2(110)

T2 - A density functional theory study

AU - Pillay, Devina

AU - Hwang, Gyeong S.

N1 - Funding Information: The authors acknowledge the Welch Foundation (Grant no. F-1535) for their financial support of this work. All our calculations were performed using supercomputers in Texas Advanced Computing Center at the University of Texas at Austin.

PY - 2006/10/12

Y1 - 2006/10/12

N2 - We examine the structure of small Aun, Agn, and Cun (n=2-4) clusters on rutile TiO2(110) surfaces using density functional theory calculations. Based on the comparison of supported and gas-phase clusters, we also discuss the effect of the cluster-substrate interaction on the atomic structure of small Au, Ag, and Cu clusters grown on TiO2(110).

AB - We examine the structure of small Aun, Agn, and Cun (n=2-4) clusters on rutile TiO2(110) surfaces using density functional theory calculations. Based on the comparison of supported and gas-phase clusters, we also discuss the effect of the cluster-substrate interaction on the atomic structure of small Au, Ag, and Cu clusters grown on TiO2(110).

KW - copper

KW - Density functional theory calculations

KW - gold

KW - growth

KW - metal

KW - metal-oxide

KW - silver

KW - titantium dioxide

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JF - Journal of Molecular Structure: THEOCHEM

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