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Journal of Nanomaterials
Volume 2012, Article ID 767128, 7 pages
Research Article

Electronic Structure of the CuCl2(100) Surface: A DFT First-Principle Study

1Physics Department, Faculty of Sciences, Al-Hussein bin Talal University, P.O. Box 20, Ma'an, Jordan
2Chemical Engineering Department, Faculty of Engineering, Al-Hussein bin Talal University, P.O. Box 20, Ma'an, Jordan
3Priority Research Centre for Energy, Faculty of Engineering and Built Environment, The University of Newcastle, Callaghan, NSW 2308, Australia

Received 13 March 2012; Accepted 11 June 2012

Academic Editor: Shafiul Chowdhury

Copyright © 2012 Sherin A. Saraireh and Mohammednoor Altarawneh. This is an open access article distributed under the Creative Commons Attribution License, which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.


First-principle density functional theory (DFT) and a periodic-slab model have been utilized to investigate the structure of the CuCl2(100) surface. Structural parameters of the bulk CuCl2 are reported and compared with the experimental values. The structure of the CuCl2(100) is calculated using a ( 2 × 2 ) supercell. Structural parameters in terms of bond lengths and bond angle are calculated. Electronic properties of the CuCl2(100) surface are investigated by calculating the density of state (DOS) and the projected density of state for a slab containing five layers.