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