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Title: A first principle study for the comparison of phonon dispersion of armchair carbon and silicon nanotubes

Abstract

Using first principles density functional theoretical calculations, the present paper reports a systematic study of phonon dispersion curves in pristine carbon (CNT) and silicon nanotubes (SiNT) having chirality (6,6) in the armchair configuration. Some of the phonon modes are found to have negative frequencies which leads to instability of the systems under study. The number of phonon branches has been found to be thrice as much as the number of atoms. The frequency of the higher optical bands varies from 1690 to 1957 cm{sup −1} for CNT(6,6) while it is 596 to 658 cm{sup −1} for SiNT.

Authors:
 [1];  [2]; ;  [3]
  1. Surjeet Kumar Chandel, Department of Physics, Himachal Pradesh University, Shimla-171005 (India)
  2. Department of Physics, Govt. College Banjar, Kullu, Himachal Pradesh, 175123 (India)
  3. Department of Physics, Himachal Pradesh University, Shimla, Himachal Pradesh, India 171005 (India)
Publication Date:
OSTI Identifier:
22391718
Resource Type:
Journal Article
Journal Name:
AIP Conference Proceedings
Additional Journal Information:
Journal Volume: 1661; Journal Issue: 1; Conference: ICCMP 2014: International Conference on Condensed Matter Physics 2014, Shimla (India), 4-6 Nov 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0094-243X
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; CARBON NANOTUBES; CHIRALITY; COMPARATIVE EVALUATIONS; DENSITY FUNCTIONAL METHOD; INSTABILITY; PHONONS; SILICON; VISIBLE SPECTRA

Citation Formats

Chandel, Surjeet Kumar, E-mail: skchandel2@yahoo.in, Kumar, Arun, Bharti, Ankush, and Sharma, Raman. A first principle study for the comparison of phonon dispersion of armchair carbon and silicon nanotubes. United States: N. p., 2015. Web. doi:10.1063/1.4915397.
Chandel, Surjeet Kumar, E-mail: skchandel2@yahoo.in, Kumar, Arun, Bharti, Ankush, & Sharma, Raman. A first principle study for the comparison of phonon dispersion of armchair carbon and silicon nanotubes. United States. doi:10.1063/1.4915397.
Chandel, Surjeet Kumar, E-mail: skchandel2@yahoo.in, Kumar, Arun, Bharti, Ankush, and Sharma, Raman. Fri . "A first principle study for the comparison of phonon dispersion of armchair carbon and silicon nanotubes". United States. doi:10.1063/1.4915397.
@article{osti_22391718,
title = {A first principle study for the comparison of phonon dispersion of armchair carbon and silicon nanotubes},
author = {Chandel, Surjeet Kumar, E-mail: skchandel2@yahoo.in and Kumar, Arun and Bharti, Ankush and Sharma, Raman},
abstractNote = {Using first principles density functional theoretical calculations, the present paper reports a systematic study of phonon dispersion curves in pristine carbon (CNT) and silicon nanotubes (SiNT) having chirality (6,6) in the armchair configuration. Some of the phonon modes are found to have negative frequencies which leads to instability of the systems under study. The number of phonon branches has been found to be thrice as much as the number of atoms. The frequency of the higher optical bands varies from 1690 to 1957 cm{sup −1} for CNT(6,6) while it is 596 to 658 cm{sup −1} for SiNT.},
doi = {10.1063/1.4915397},
journal = {AIP Conference Proceedings},
issn = {0094-243X},
number = 1,
volume = 1661,
place = {United States},
year = {2015},
month = {5}
}