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Practical Aspects of Computational Chemistry III pp 107–149Cite as

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

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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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Acknowledgements

PVN thanks the Can Tho University for support. MTN is indebted to the KU Leuven Research Council (GOA and IDO programs) and thanks ICST and the Department of Science and Technology of Ho Chi Minh City, Vietnam for supporting his stays in Vietnam.

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Authors and Affiliations

  1. Department of Chemistry, Can Tho University, Can Tho, Vietnam

    Pham Vu Nhat

  2. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, MS, 39217, USA

    Jerzy Leszczynski

  3. Department of Chemistry, University of Leuven, B-3001, Leuven, Belgium

    Minh Tho Nguyen

  4. Institute for Computational Science and Technology (ICST), Ho Chi Minh City, Vietnam

    Minh Tho Nguyen

Authors
  1. Pham Vu Nhat
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  2. Jerzy Leszczynski
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  3. Minh Tho Nguyen
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Correspondence to Jerzy Leszczynski or Minh Tho Nguyen .

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Editors and Affiliations

  1. Department of Chemistry and Biochemistry, Interdisciplinary Center for Nanotoxicity, Jackson State University, Jackson, Mississippi, USA

    Jerzy Leszczynski

  2. Environmental Laboratory, US Army Engineer Research and Development Center, Vicksburg, Mississippi, USA

    Manoj K. Shukla

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Nhat, P.V., Leszczynski, J., Nguyen, M.T. (2014). Growth Mechanism, Energetics and CO Affinities of Vanadium Doped Gold Clusters, AunV with n = 1−20. In: Leszczynski, J., Shukla, M. (eds) Practical Aspects of Computational Chemistry III. Springer, Boston, MA. https://doi.org/10.1007/978-1-4899-7445-7_4

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