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Pressure effects on the structural, electronic, and optical properties of Si n @SWCNTs
Author(s) -
Zhang Y. H.,
Meng J.,
Zhang X. Q.,
Li Hui,
Taft C. A.
Publication year - 2009
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21946
Subject(s) - nanowire , carbon nanotube , materials science , atom (system on chip) , chain (unit) , perpendicular , carbon chain , molecular physics , nanotechnology , condensed matter physics , chemistry , physics , geometry , mathematics , organic chemistry , astronomy , computer science , embedded system
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 (Si n @SWCNTs) are obtained by means of molecular dynamics. On the basis of these optimized structures, the structural evolution of Si n @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 Si n @SWCNTs, we find that the behavior of Si n @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