Application of the reactivity index to propose intra and intermodular reactivity in metal cluster interaction over oxide surface

Abhijit Chatterjee, Yoshiyuki Kawazoe

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The hard soft acid-base (HSAB) principles classify the interaction between acids and bases in terms of global softness. In last few years the reactivity index methodology is well established and had found its application in a wide variety of systems. This study aims to propose the viability of the reactivity index to monitor metal cluster interaction with oxide surface with a description of the theory developed. We have chosen pure gold cluster from a size between 2 to 12 to be interacted with clean alumina (100) surface. The study aims to postulate a simple a priori scale in terms of intra and inter molecular interaction of gold cluster with alumina surface to rationalize the role of reactivity index in material designing.

Original languageEnglish
Pages (from-to)2152-2158
Number of pages7
JournalMaterials Transactions
Volume48
Issue number8
DOIs
Publication statusPublished - 2007 Aug 1

Keywords

  • Density functional theory
  • Interaction
  • Material designing
  • Metal cluster
  • Metal oxide
  • Reactivity index

ASJC Scopus subject areas

  • Materials Science(all)
  • Condensed Matter Physics
  • Mechanics of Materials
  • Mechanical Engineering

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