A Tersoff potential for clusters. A proposal for a single-binding relation
CNR, Istituto LAMEL - Via Gobetti 101, 40129 Bologna, Italy
Accepted: 30 December 1996
The purpose of this work is to show that, at least from a pragmatic point of view, a general formulation of bonding is possible for clusters of different structure and composition. An ad hoc version of the Tersoff potential has been found to fulfill this requirement and this study compares and contrasts the structure of H, Al and Sn clusters obtained from quantum-mechanical methods with the one obtained from this general Tersoff potential.
PACS: 31.15.Ct – Semi-empirical and empirical calculations (differential overlap, Hueckel, PPP methods, etc.) / 31.15.Qg – Molecular dynamics and other numerical methods
© EDP Sciences, 1997