Investigating bonding in small silicon–carbon clusters: Exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using ab initio molecular dynamics

M. Bertolus , Fabio Finocchi (1) , Ph. Millié

1 GPS - Groupe de Physique des Solides

A theoretical investigation of the properties of the Si3C4, Si4C3, and Si4C4 clusters is reported. Systematic explorations of the potential energy surfaces of the three clusters are performed using a combination of ab initio molecular dynamics and local energy minimizations using density functional theory. A large number of isomers with a large variety of geometries has been found. The geometries, energies, and vibrational frequencies yielded are discussed. Furthermore, a quantitative analysis of the interatomic distances, angles, and coordination numbers observed, as well as the conclusions on the bonding properties, are presented. The cluster properties are then compared to those of solid SiC and of the smaller Si–C clusters (with size up to 6) obtained in a previous study. Analysis of our results and comparison with bulk properties show that even clusters as small as Si3C4, Si4C3, and Si4C4 exhibit properties similar to those of the amorphous bulk, in particular as for the structures and bonds formed by C atoms.

Mots clés: molecular clusters; bonds (chemical); silicon compounds; carbon compounds; ab initio calculations; molecular dynamics method; potential energy surfaces; photochemistry

M. Bertolus, Fabio Finocchi, Ph. Millié. Investigating bonding in small silicon–carbon clusters: Exploration of the potential energy surfaces of Si3C4, Si4C3, and Si4C4 using ab initio molecular dynamics. Journal of Chemical Physics, 2004, 120 (9), pp.4333. ⟨10.1063/1.1636717⟩. ⟨hal-00005031⟩