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 s...

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Bibliographic Details
Main Authors: Nigam Sandeep, Sahoo, Suman K, Sarkar Pranab, Majumder Chiranjib
Format: Conference Proceeding
Language:English
Subjects:
ADSORPTION
APPROXIMATIONS
ATOMS
Chains
COMPARATIVE EVALUATIONS
CRYSTAL STRUCTURE
DENSITY FUNCTIONAL METHOD
Density functional theory
FERMI LEVEL
First principles
GOLD
MOLECULES
NANOSCIENCE AND NANOTECHNOLOGY
NANOTUBES
OXYGEN
Plane waves
PLATINUM
POTENTIALS
Tubes
WAVE PROPAGATION
Wire
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Summary: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.
ISSN:0094-243X
1551-7616
DOI:10.1063/1.4872641