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Title: Platinum atomic wire encapsulated in gold nanotubes: A first principle study

The nanotubes of gold incorporated with platinum atomic wire have been investigated by means of firstprinciples density functional theory with plane wave pseudopotential approximation. The structure with zig-zag chain of Pt atoms in side gold is found to be 0.73 eV lower in energy in comparison to straight chain of platinum atoms. The Fermi level of the composite tube was consisting of d-orbitals of Pt atoms. Further interaction of oxygen with these tubes reveals that while tube with zig-zag Pt prefers dissociative adsorption of oxygen molecule, the gold tube with linear Pt wire favors molecular adsorption.
Authors:
;  [1] ; ;  [2]
  1. Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai- 400 085 (India)
  2. Dept. of Chemistry, Visva-Bharati, Santiniketan- 731235 (India)
Publication Date:
OSTI Identifier:
22269488
Resource Type:
Journal Article
Resource Relation:
Journal Name: AIP Conference Proceedings; Journal Volume: 1591; Journal Issue: 1; Conference: 58. DAE solid state physics symposium 2013, Patiala, Punjab (India), 17-21 Dec 2013; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
77 NANOSCIENCE AND NANOTECHNOLOGY; ADSORPTION; APPROXIMATIONS; ATOMS; COMPARATIVE EVALUATIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; FERMI LEVEL; GOLD; MOLECULES; NANOTUBES; OXYGEN; PLATINUM; POTENTIALS; WAVE PROPAGATION