Eur. Phys. J. D 45, 289-294 (2007)
https://doi.org/10.1140/epjd/e2007-00241-3

First-principles study of structural evolution of medium-sized Si_N clusters (41 N 50) within stuffed fullerene cages

¹ National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing, 210093, P.R. China
² State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams, School of Physics and Optoelectronic Technology and College of Advanced Science and Technology, Dalian University of Technology, Dalian, 116024, P.R. China

Corresponding authors: ^a zhaojj@dlut.edu.cn - ^b ghwang@nju.edu.cn

Received: 4 February 2007
Revised: 14 May 2007
Published online: 27 July 2007

Abstract

The stuffed fullerene structures of medium-sized Si_N () clusters have been systemically studied using the all-electron density functional theory with gradient correction. For each cluster size, fullerene cages with different topologies and filled by different number of atoms were constructed and optimized to find the lowest-energy structure. The core atoms filled in the fullerene cages tend to form cage-like structures that resemble structural character of bulk diamond fragments. The size-dependent physical properties such as binding energies, electronic gaps, and ionization potentials have been discussed. Si₄₅ exhibits relatively higher stability that can be associated with the low chemical reactivity observed by experiment.