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Title: Ab-initio study of encapsulated and functionalized silicon nanotube with a monoatomically thin Cu wire

First principle calculations based on DFT have been performed to study the interaction of monoatomically thin Cu wire with silicon nanotube in armchair configuration having chirality (6, 6) both by placing it inside (encapsulation) and outside (functionalisation) the tube. The lowest energy for positioning monoatomically thin Cu wire inside and outside surfaces of SiNT were found to possess cohesive energies of 4.03 eV and 4.02 eV respectively and hence the stability of both SiNTs is found to be almost same. However, From the electronic band structures study, the conductance in case of SiNT for the encapsulated and functionalized positioning of the Cu wire have been found to be 2G{sub 0} and 4G{sub 0} respectively showing enhanced conductance for the functionalized SiNT.
Authors:
; ;  [1] ;  [2]
  1. Department of Physics, Himachal Pradesh University, Shimla, Himachal Pradesh-171005 (India)
  2. Department of Physics, Govt. College Banjar, Kullu, Himachal Pradesh-175123 (India)
Publication Date:
OSTI Identifier:
22490340
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1665; Journal Issue: 1; Conference: 59. DAE solid state physics symposium 2014, Tamilnadu (India), 16-20 Dec 2014; Other Information: (c) 2015 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; 77 NANOSCIENCE AND NANOTECHNOLOGY; CHIRALITY; COPPER; ELECTRIC CONDUCTIVITY; ELECTRONIC STRUCTURE; ENCAPSULATION; EV RANGE; NANOTUBES; POSITIONING; SILICON; STABILITY; SURFACES; TUBES; WIRES