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Title: A study of various geometries of gold nanowires and effect of doping

We present here the simulations, using Gupta Potential, of gold cylinders under stress, showing the changes leading to the formation of chains at nano level. When one of these short chains is stretched, it transforms from a zigzag configuration to a straight one, passing through various qualitatively different phases and ultimately disintegrating via an interesting ‘dimer’ phase. Strain vs stress for all the cases are presented and young’s modulus calculated. Using Density functional theory (DFT) study we have shown that doping of gold strand with Silicon or Carbon atoms increases its thermodynamic stability as suggested in a recent study.
Authors:
; ;  [1] ;  [2]
  1. Department of Physics, Panjab University, Chandigarh (India)
  2. Post Graduate Government College, Sector 11, Chandigarh (India)
Publication Date:
OSTI Identifier:
22269477
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; CARBON; COMPUTERIZED SIMULATION; CRYSTAL DOPING; DENSITY FUNCTIONAL METHOD; GOLD; PHASE STABILITY; POTENTIALS; QUANTUM WIRES; SILICON; STRAINS; STRESSES