Eur. Phys. J. D 37, 393-407 (2006)
https://doi.org/10.1140/epjd/e2005-00333-0

An ab initio study of the electronic and geometric structures of Si_mC_n⁺ cationic nanoclusters

Department of Physics, The University of Texas at Arlington, P.O. Box 19059, Arlington, Texas, 76019, USA

Corresponding author: ^a akr@uta.edu

Received: 12 June 2005
Revised: 18 September 2005
Published online: 20 December 2005

Abstract

The theoretical formalism of local density approximation (LDA) to density functional theory (DFT) has been used to study the electronic and geometric structures of Si_mC_n⁺ (1≤m, n ≤4) cationic clusters. An all electron 6-311++G^** basis set has been used and complete geometry optimizations of different possible structures for a specific cluster have been carried out. Binding energies, relative energies, fragmentation energies, vibrational frequencies, and adiabatic ionization potentials of the optimized clusters have been investigated and reported in detail. Results have been compared with other experimental and theoretical results available in the literature.