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Large-scale quantum mechanical simulations of carbon nanowires
Authors:Madhu Menon  Ernst Richter  Padma Raghavan  Keita Teranishi
Institution:1. Department of Physics and Astronomy, University of Kentucky, Lexington, KY 40506-0055, U.S.A.;2. Center for Computational Sciences, University of Kentucky, Lexington, KY 40506-0045, U.S.A.;3. Department of Computer Science, University of Tennessee, Knoxville, TN 37996-1301, U.S.A.;1. Natural Resources Institute Finland, Production Systems, Suonenjoki, Finland;2. Natural Resources Institute Finland, Natural Resources, Suonenjoki, Finland;3. Herralantie, Suonenjoki, Finland;1. Center of Materials Science and Optoelectronics Engineering, College of Materials Science and Opto-Electronic Technology, University of Chinese Academy of Sciences, Beijing 10049, China;2. Beijing Computational Science Research Center, Beijing, China
Abstract:The stability of quasi-one-dimensional structures of carbon is investigated using a generalized tight-binding molecular-dynamics scheme. Large-scale simulations are made possible by the parallel implementation of the diagonalization routines. Our results show that these structures can be stable provided that their geometries consist of a core of four-fold coordinated atoms, surrounded by a three-fold coordinated outer surface accommodating one of the most stable reconstructions of bulk diamond structure.
Keywords:nanotubes  molecular dynamics  clusters  eigenvalues  
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