Electronic Structure of the CuCl2(100) Surface: A DFT First-Principle Study-Reference-Cited by-同舟云学术

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

Published:2012 Issue: Volume:2012 Page:1-7
ISSN:1687-4110
Container-title:Journal of Nanomaterials
language:en
Short-container-title:Journal of Nanomaterials

Author:

Saraireh Sherin A.¹^ORCID,Altarawneh Mohammednoor²³^ORCID

Affiliation:

1. Physics Department, Faculty of Sciences, Al-Hussein bin Talal University, P.O. Box 20, Ma'an, Jordan

2. Chemical Engineering Department, Faculty of Engineering, Al-Hussein bin Talal University, P.O. Box 20, Ma'an, Jordan

3. Priority Research Centre for Energy, Faculty of Engineering and Built Environment, The University of Newcastle, Callaghan, NSW 2308, Australia

Abstract

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 CuCl2are reported and compared with the experimental values. The structure of the CuCl2(100) is calculated using a () 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.

Publisher

Hindawi Limited

Subject

General Materials Science

Link

http://downloads.hindawi.com/journals/jnm/2012/767128.pdf

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