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

作者：Chatterjee Abhijit^*; Kawazoe Yoshiyuki

来源：Materials Transactions, 2007, 48(8): 2152-2158.

DOI：10.2320/matertrans.N-MRA2007862

• reactivity index
• density functional theory
• metal cluster
• metal oxide
• interaction
• material designing

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.

• 出版日期2007-8