Phys. Rev. A 73, 063203 (2006) [5 pages]
Lowest-energy endohedral fullerene structures of SiN (30 N39) clusters by density functional calculations
Abstract
References (33)
Citing Articles
Li Ma, 1 Jijun Zhao, 2 Jianguang Wang, 1 Baolin Wang, 1 and Guanghou Wang11National Laboratory of Solid State Microstructures and Department of Physics, Nanjing University, Nanjing 210093, People's Republic of China
2State Key Laboratory of Materials Modification by Laser, Electron, and Ion Beams & College of Advanced Science and Technology, Dalian University of Technology, Dalian 116023, People's Republic of China
Received 7 November 2005; published 16 June 2006
The endohedral fullerene structures of medium-sized SiN (30N39) clusters have been studied using the density functional theory (DFT) with gradient correction. For each cluster size, fullerene cages with different topologies and those filled by a different number of atoms were constructed. These cage isomers were then optimized by DFT-based molecular dynamic relaxations followed by numerical optimization. Compared with recent theoretical calculations [S. Yoo, J. J. Zhao, J. L. Wang, and X. C. Zeng, J. Am. Chem. Soc. 126, 13845 (2004)], the energies of the lowest-energy fullerene cage structures obtained here are lower for most clusters. In particular, the optimal filling and/or cage combination ratios for Si37 and Si38 were found to be Si5@Si32 and Si6@Si32, different from the previously proposed ones (Si3@Si34 and Si4@Si34).
©2006 The American Physical Society
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