An iterative semi-empirical method for the study of large-size metal aggregates: Part I. Li, Na, K, Cu and Ag clusters

摘要: Abstract We propose a method based on the simple Huckel formalism, in which matrix elements and total energy are calculated from expressions as close possible to exact values. With regard geometry, self-consistency is obtained by means of distance—bond order relationship. The parameterization done geometries, atomization energies diatomic molecules corresponding bulks. study convergence these properties towards values bulk, when size aggregate increases. Comparison with ab initio calculations for Lin, Cun clusters (n = 2–6) very satisfactory.