Electronic structure of the CuCl 2 (100) surface: A DFT first-principle study
Saraireh, S.A. and Altarawneh, M.ORCID: 0000-0002-2832-3886
(2012)
Electronic structure of the CuCl 2 (100) surface: A DFT first-principle study.
Journal of Nanomaterials, 2012
.
pp. 1-7.
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Abstract
First-principle density functional theory (DFT) and a periodic-slab model have been utilized to investigate the structure of the CuCl 2 (100) surface. Structural parameters of the bulk CuCl 2 are reported and compared with the experimental values. The structure of the CuCl 2 (100) is calculated using a (2 × 2) supercell. Structural parameters in terms of bond lengths and bond angle are calculated. Electronic properties of the CuCl 2 (100) surface are investigated by calculating the density of state (DOS) and the projected density of state for a slab containing five layers.
Item Type: | Journal Article |
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Publisher: | Hindawi Publishing Corporation |
Copyright: | © 2012 Sherin A. Saraireh and Mohammednoor Altarawneh. |
URI: | http://researchrepository.murdoch.edu.au/id/eprint/22652 |
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