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

Abstract

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]
  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)
Publication Date:
OSTI Identifier:
22419952
Resource Type:
Journal Article
Journal Name:
Journal of Chemical Physics
Additional Journal Information:
Journal Volume: 141; Journal Issue: 4; Other Information: (c) 2014 AIP Publishing LLC; Country of input: International Atomic Energy Agency (IAEA); Journal ID: ISSN 0021-9606
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

Citation Formats

Gaspari, Roberto, Manna, Liberato, Cavalli, Andrea, and Department of Pharmacy and Biotechnology, University of Bologna, via Belmeloro 6, I-40126 Bologna. A theoretical investigation of the (0001) covellite surfaces. United States: N. p., 2014. Web. doi:10.1063/1.4890374.
Gaspari, Roberto, Manna, Liberato, Cavalli, Andrea, & Department of Pharmacy and Biotechnology, University of Bologna, via Belmeloro 6, I-40126 Bologna. A theoretical investigation of the (0001) covellite surfaces. United States. https://doi.org/10.1063/1.4890374
Gaspari, Roberto, Manna, Liberato, Cavalli, Andrea, and Department of Pharmacy and Biotechnology, University of Bologna, via Belmeloro 6, I-40126 Bologna. 2014. "A theoretical investigation of the (0001) covellite surfaces". United States. https://doi.org/10.1063/1.4890374.
@article{osti_22419952,
title = {A theoretical investigation of the (0001) covellite surfaces},
author = {Gaspari, Roberto and Manna, Liberato and Cavalli, Andrea and Department of Pharmacy and Biotechnology, University of Bologna, via Belmeloro 6, I-40126 Bologna},
abstractNote = {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.},
doi = {10.1063/1.4890374},
url = {https://www.osti.gov/biblio/22419952}, journal = {Journal of Chemical Physics},
issn = {0021-9606},
number = 4,
volume = 141,
place = {United States},
year = {Mon Jul 28 00:00:00 EDT 2014},
month = {Mon Jul 28 00:00:00 EDT 2014}
}