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

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. Copyright © 2012 Sherin A. Saraireh and Mohammednoor Altarawneh.