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Structure and Electronic Properties of the Double‐Wall Nanotubes Constructed from SiO 2 Nanotubes Encapsulatedinside Armchair Carbon Nanotubes
Author(s) -
Qiao Weiye,
Bai Hongcun,
Li Min,
Yang Liqin,
Wang Caijun
Publication year - 2018
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201702298
Subject(s) - carbon nanotube , van der waals force , materials science , mechanical properties of carbon nanotubes , density functional theory , carbon nanobud , electronic band structure , nanotube , selective chemistry of single walled nanotubes , condensed matter physics , nanotechnology , chemical physics , optical properties of carbon nanotubes , computational chemistry , chemistry , physics , organic chemistry , molecule
In this paper, structures, stabilities, elastic and electronic properties of the double‐wall nanotubes made of SiO 2 nanotube filled inside armchair carbon nanotube are studied theoretically using self‐consistent field crystal orbital method based on density functional theory. It is found that the composite systems are thermodynamically stable when inter‐wall distance falls within the area of the van der Waals effect at least in some directions. All of the double‐wall nanotubes have the same conductive property as the pristine single‐walled carbon nanotubes, as can be seen from graphs of band energy and density of states. Using the deformation potential theory and effective mass approximation, the mobilities of charge carriers of these combined systems are calculated to be in the range of 7.370×10 2 −2.453×10 3 cm 2 V −1 s −1 , larger than those of the corresponding armchair carbon nanotubes. Also Young's moduli for the combined systems are calculated.