Computational Studies of Transition Metal Nanoalloys

  • Lauro Oliver Paz Borbón

Part of the Springer Theses book series (Springer Theses, volume 1)

Table of contents

  1. Front Matter
    Pages i-xvi
  2. Lauro Oliver Paz Borbón
    Pages 1-13
  3. Lauro Oliver Paz Borbón
    Pages 15-31
  4. Lauro Oliver Paz Borbón
    Pages 33-44
  5. Lauro Oliver Paz Borbón
    Pages 45-53
  6. Lauro Oliver Paz Borbón
    Pages 55-76
  7. Lauro Oliver Paz Borbón
    Pages 77-101
  8. Lauro Oliver Paz Borbón
    Pages 103-132
  9. Lauro Oliver Paz Borbón
    Pages 133-147
  10. Lauro Oliver Paz Borbón
    Pages 149-151
  11. Back Matter
    Pages 153-155

About this book


The focus of this thesis is the computational modelling of transition metal bimetallic (nanoalloy) clusters. More specifically, the study of Pd-Pt, Ag-Pt, Au-Au and Pd-Au as a few tens of atoms in the gas phase. The author used a combination of global optimization techniques - coupled with a Gupta-type empirical many-body potential - and Density Functional Theory (DFT) calculations to study the structures, bonding and chemical ordering, as well as investigate the chemisorptions of hydrogen and carbon monoxide on bimetallic clusters. This research is highly relevant to experimental catalytic studies and has resulted in more than seven publications in international journals.


Bimetallic nanoalloys Density Functional Theory (DFT) Gas-phase transition metal clusters Global optimization techniques Metal nanoparticles for catalysis

Authors and affiliations

  • Lauro Oliver Paz Borbón
    • 1
  1. 1.Planck Gesellschaft (FHI), Theory DepartmentFritz-Haber-Institut der Max-BerlinGermany

Bibliographic information

  • DOI
  • Copyright Information Springer-Verlag Berlin Heidelberg 2011
  • Publisher Name Springer, Berlin, Heidelberg
  • eBook Packages Chemistry and Materials Science
  • Print ISBN 978-3-642-18011-8
  • Online ISBN 978-3-642-18012-5
  • About this book