Electronic Structure of the CuCl 2 (100) Surface: A DFT First‐Principle Study

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 usin...

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Bibliographic Details
Published in:Journal of nanomaterials 2012-01, Vol.2012 (1)
Main Authors: Saraireh, Sherin A., Altarawneh, Mohammednoor
Format: Article
Language:English
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Summary: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.
ISSN:1687-4110
1687-4129
DOI:10.1155/2012/767128