ISSN:
0020-7608
Keywords:
Computational Chemistry and Molecular Modeling
;
Atomic, Molecular and Optical Physics
Source:
Wiley InterScience Backfile Collection 1832-2000
Topics:
Chemistry and Pharmacology
Notes:
Various approaches for surface simulation are described. They are based on free, saturated, and embedded clusters, as well as periodic models. The features of semiempirical methods are reviewed and ideas for their improvement are discussed. Special features of the structure and stability of clusters are presented which are suitable for the transition to the solid state. Linear and nonlinear relationships for binding energies and bond lengths in dependence of the average coordination number are discussed. Finally, a systematic way for the simulation of adsorption at ion crystal surfaces by model clusters is suggested. © 1996 John Wiley & Sons, Inc.
Additional Material:
11 Ill.
Type of Medium:
Electronic Resource
