Pressure effects on the structural,electronic, and optical properties of Sin@SWCNTs |
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| Authors: | Y. H. Zhang J. Meng X. Q. Zhang Hui Li C. A. Taft |
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| Affiliation: | 1. Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun 130022, China;2. Centro Brasileiro de pesquisas Físicas, Rua Dr. Xavier Sigaud, 150,22290 Rio de Janeiro, Rio de Janeiro, Brazil;3. Physics Department, Ocean University of China, Qingdao, Shandong 266100, China |
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| Abstract: | Well‐ordered single, double/four parallel, three/four‐strands helical chains, and five‐strand helical chain with a single atom chain at the center of Si nanowires (NWs) inside single‐walled carbon nanotubes (Sin@SWCNTs) are obtained by means of molecular dynamics. On the basis of these optimized structures, the structural evolution of Sin@SWCNTs subjected to axial stress at low temperature is also investigated. Interestingly, the double parallel chains depart at the center and transform into two perpendicular parts, the helical shell transformed into chain, and the strand number of Si NWs increases during the stress load. Through analyzis of pair correlation function (PCF), the density of states (DOS), and the z‐axis polarized absorption spectra of Sin@SWCNTs, we find that the behavior of Sin@SWCNTs under stress strongly depends on SWCNTs' symmetry, diameter, as well as the shape of NWs, which provide valuable information for potential application in high pressure cases such as seabed cable. © 2008 Wiley Periodicals, Inc. Int J Quantum Chem, 2009 |
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| Keywords: | density functional structural electronic nanotubes molecular dynamics |
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