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Title: Metal-silicane: Stability and properties

The decoration of silicane using 16 different metal adatoms and the adsorption of small molecules are studied using first-principles calculations. Of the 16 metal adatoms, Li, Na, K, Ca, In, and Sc show a larger binding energy with silicane than their corresponding cohesive energy in the bulk, which suggests they can form 2D layers on the surface of silicane. The band analysis indicates that decoration with metal atoms can effectively tailor the electronic properties of silicane. The adsorption for hydrogen and carbon monoxide on Li-silicane system demonstrates that each Li atom can adsorb a maximum of five H{sub 2} or four CO molecules with the average adsorption energy of 0.18 and 0.23 eV/atom, respectively. The calculated results suggest that metal-silicane systems can provide more information for applications as hydrogen-storage or environment-protection materials.
Authors:
;  [1] ;  [1] ;  [2]
  1. Department of Physics and Hebei Advanced Thin Film Laboratory, Hebei Normal University, Shijiazhuang 050024 (China)
  2. (China)
Publication Date:
OSTI Identifier:
22314323
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Applied Physics; Journal Volume: 116; Journal Issue: 8; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
71 CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS; ADSORPTION; ATOMS; BINDING ENERGY; CARBON MONOXIDE; ENVIRONMENT; HYDROGEN; HYDROGEN STORAGE; LAYERS; METALS; MOLECULES; STABILITY; SURFACES