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

Department of Chemical Engineering & Materials Science

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

33 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

Bibliographical 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.

Keywords

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

Access to Document

10.1016/j.theochem.2006.03.040

Cite this

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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).",

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KW - gold

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KW - metal

KW - metal-oxide

KW - silver

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