Published April 24, 2014 | Version v1
Journal article Metadata-only

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

Creators

  • 1. Chemistry Division, Bhabha Atomic Research Centre, Trombay, Mumbai- 400 085 (India)
  • 2. Dept. of Chemistry, Visva-Bharati, Santiniketan- 731235 (India)

Description

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

Additional details

Identifiers

DOI
10.1063/1.4872641;

Publishing Information

Journal Title
AIP Conference Proceedings
Journal Volume
1591
Journal Issue
1
Journal Page Range
p. 468-469
ISSN
0094-243X
CODEN
APCPCS

Conference

Title
58. DAE solid state physics symposium 2013
Dates
17-21 Dec 2013
Place
Patiala, Punjab (India)

INIS

Country of Publication
United States
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
45090719
Subject category
S77: NANOSCIENCE AND NANOTECHNOLOGY;
Resource subtype / Literary indicator
Conference
Descriptors DEI
ADSORPTION; APPROXIMATIONS; ATOMS; COMPARATIVE EVALUATIONS; CRYSTAL STRUCTURE; DENSITY FUNCTIONAL METHOD; FERMI LEVEL; GOLD; MOLECULES; NANOTUBES; OXYGEN; PLATINUM; POTENTIALS; WAVE PROPAGATION
Descriptors DEC
CALCULATION METHODS; ELEMENTS; ENERGY LEVELS; EVALUATION; METALS; NANOSTRUCTURES; NONMETALS; PLATINUM METALS; SORPTION; TRANSITION ELEMENTS; VARIATIONAL METHODS

Optional Information

Notes
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