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Title: Adsorption structure of water molecules on the Be(0001) surface

By using density functional theory calculations, we systematically investigate the adsorption of water molecules at different coverages on the Be(0001) surface. The coverage dependence of the prototype water structures and energetics for water adlayer growth are systematically studied. The structures, energetics, and electronic properties are calculated and compared with other available studies. Through our systematic investigations, we find that water molecules form clusters or chains on the Be(0001) surface at low coverages. When increasing the water coverage, water molecules tend to form a 2 × 2 hexagonal network on the Be(0001) surface.
Authors:
;  [1] ;  [2] ;  [1] ;  [3]
  1. LCP, Institute of Applied Physics and Computational Mathematics, P.O. Box 8009, Beijing 100088 (China)
  2. College of Science, China University of Petroleum, Beijing 102249 (China)
  3. (China)
Publication Date:
OSTI Identifier:
22304252
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 115; Journal Issue: 21; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
75 CONDENSED MATTER PHYSICS, SUPERCONDUCTIVITY AND SUPERFLUIDITY; ADSORPTION; BERYLLIUM; COMPUTERIZED SIMULATION; CRYSTAL GROWTH; DENSITY FUNCTIONAL METHOD; MOLECULES; SURFACES; WATER