In this study the structure and the electronic con.guration of compound SnmOn clusters are investigated using quantum mechanical calculations. The cluster size N and the ratio n/m between the oxygen and the tin content fall in a range from 3 to 100 and from 0.2 to 4, respectively. The cluster structure is obtained from the minimization of the total energy. The Hartree-Fock formulation, with different level of refinement, and LDA have been used for the energy evaluation. Effects of the cluster size and composition are discussed. The results offer insight into the properties of a cluster type so far absent from the cluster literature and the comparison of the two methods permits the assessment of their relative merits and shortcomings.
A quantum mechanical study of the structural and electronic properties of compound snmon clusters
2002
Abstract
In this study the structure and the electronic con.guration of compound SnmOn clusters are investigated using quantum mechanical calculations. The cluster size N and the ratio n/m between the oxygen and the tin content fall in a range from 3 to 100 and from 0.2 to 4, respectively. The cluster structure is obtained from the minimization of the total energy. The Hartree-Fock formulation, with different level of refinement, and LDA have been used for the energy evaluation. Effects of the cluster size and composition are discussed. The results offer insight into the properties of a cluster type so far absent from the cluster literature and the comparison of the two methods permits the assessment of their relative merits and shortcomings.I documenti in IRIS sono protetti da copyright e tutti i diritti sono riservati, salvo diversa indicazione.
