skip to main content

Title: Electronic and structural properties of ultrathin tungsten nanowires and nanotubes by density functional theory calculation

The simulated annealing basin-hopping method incorporating the penalty function was used to predict the lowest-energy structures for ultrathin tungsten nanowires and nanotubes of different sizes. These predicted structures indicate that tungsten one-dimensional structures at this small scale do not possess B.C.C. configuration as in bulk tungsten material. In order to analyze the relationship between multi-shell geometries and electronic transfer, the electronic and structural properties of tungsten wires and tubes including partial density of state and band structures which were determined and analyzed by quantum chemistry calculations. In addition, in order to understand the application feasibility of these nanowires and tubes on nano-devices such as field emitters or chemical catalysts, the electronic stability of these ultrathin tungsten nanowires was also investigated by density functional theory calculations.
Authors:
 [1] ; ;  [2] ;  [2] ;  [3]
  1. Department of Applied Physics, National University of Kaohsiung, Kaohsiung 811, Taiwan (China)
  2. Department of Mechanical and Electro-Mechanical Engineering, National Sun Yat-Sen University, Kaohsiung 804, Taiwan (China)
  3. (China)
Publication Date:
OSTI Identifier:
22305754
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 13; 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; ANNEALING; CATALYSTS; DENSITY FUNCTIONAL METHOD; ELECTRICAL PROPERTIES; EQUIPMENT; NANOTUBES; NANOWIRES; QUANTUM WIRES; SIMULATION; STABILITY; TUNGSTEN