https://doi.org/10.1140/epjb/e2006-00227-5
The structural and electronic properties of compound SnmOn clusters studied by the Density Functional Theory
CNR, IMM, Sezione di Bologna, via Gobetti 101, 40129 Bologna, Italy
Corresponding author: a mazzone@bo.imm.cnr.it
Received:
20
January
2006
Revised:
31
March
2006
Published online:
13
June
2006
The purpose of this study is the assessment of the properties of compound SnmOn clusters (m=1, 2, 3, 4 and n=1,..,10) and is justified by the theoretical and practical importance of the crystalline stannic oxides and of the related silicon-oxygen systems. The optimized structure is obtained from the minimization of the total energy evaluated using the Density Functional Theory. The quantities analyzed are the cluster structure, its binding energy, the spatial distribution of the electronic charge and the density of states. This analysis indicates that the cluster structure consists on two approximately separate sublattices. In agreement with this central feature, the size dependence of the parameters of the electronic charge is well described by superposing the corresponding values for the elemental clusters.
PACS: 61.46.Bc – Clusters / 78.20.Bh – Theory, models, and numerical simulation / 71.15.Mb – Density functional theory, local density approximation, gradient and other corrections
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2006
