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2014 | OriginalPaper | Chapter

4. Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1−20

Authors : Pham Vu Nhat, Jerzy Leszczynski, Minh Tho Nguyen

Published in: Practical Aspects of Computational Chemistry III

Publisher: Springer US

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Abstract

We report a comprehensive review on the geometric, electronic and energetic properties and the CO adsorption on bimetallic clusters Au n V in the range of n = 1−20, obtained using density functional theory computations (BB95 and B3LYP functionals in conjunction with the pseudo-potential cc-pVDZ-PP basis set for metals and the full-electron cc-pVTZ basis set for non-metals). The effects of the vanadium dopant on the properties of gold clusters are analyzed in detail.

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Metadata
Title
Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1−20
Authors
Pham Vu Nhat
Jerzy Leszczynski
Minh Tho Nguyen
Copyright Year
2014
Publisher
Springer US
DOI
https://doi.org/10.1007/978-1-4899-7445-7_4

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