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.
*No subscription required
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.|
|Item Control Page|
Downloads per month over past year