https://doi.org/10.1140/epjd/e2007-00241-3
First-principles study of structural evolution of medium-sized SiN 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
The stuffed fullerene structures of medium-sized SiN
() 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.
PACS: 36.40.Mr – Spectroscopy and geometrical structure of clusters / 61.46.+w – Nanoscale materials / 61.48.+c – Fullerenes and fullerene-related materials
© EDP Sciences, Società Italiana di Fisica, Springer-Verlag, 2007