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Electronic structure of the CuCl 2 (100) surface: A DFT first-principle study

Saraireh, S.A. and Altarawneh, M. (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.

Publication Type: Journal Article
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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