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Title: A theoretical investigation of the (0001) covellite surfaces

We report on the properties of the (0001) covellites surfaces, which we investigate by periodic slab density functional theory calculations. The absolute surface energies have been computed for all bulk terminations, showing that surfaces terminated by the flat CuS layer are associated with the lowest surface energy. Cleavage is predicted to occur across the [0001] interlayer Cu–S bond. The surfaces obtained by lowest energy cleavage are analyzed in terms of the atomic vertical relaxation, workfunction, and surface band structure. Our study predicts the presence of a shallow p{sub z}-derived surface state located 0.26 eV below the Fermi level, which is set to play an important role in the surface reactivity of covellite.
Authors:
 [1] ;  [2] ;  [1] ;  [3]
  1. D3-Computation, Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy)
  2. Department of Nanochemistry, Istituto Italiano di Tecnologia, via Morego 30, Genova 16163 (Italy)
  3. (Italy)
Publication Date:
OSTI Identifier:
22419952
Resource Type:
Journal Article
Resource Relation:
Journal Name: Journal of Chemical Physics; Journal Volume: 141; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA)
Country of Publication:
United States
Language:
English
Subject:
37 INORGANIC, ORGANIC, PHYSICAL AND ANALYTICAL CHEMISTRY; CLEAVAGE; DENSITY FUNCTIONAL METHOD; FERMI LEVEL; LAYERS; PERIODICITY; REACTIVITY; RELAXATION; SURFACE ENERGY; SURFACES