Chemisorption of atomic H, C, N and O on a cluster-model graphite surface

Abstract

The adsorption of atomic H, C, N and O on a cluster-model graphite surface (a coronene-like cluster, C24H12) is studied in detail with the semi-empirical MINDO/3 method. It is shown that the formation of the adsorbate–substrate chemical bond weakens the substrate bond structure and consequently leads to substrate reconstruction. The importance of this effect in surface processes such as chemisorption, mobility and coverage formation is discussed.