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

Sherin A. Saraireh, Mohammednoor Altarawneh

Research output: Contribution to journalArticlepeer-review

4 Citations (Scopus)

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.

Original languageEnglish
Article number767128
JournalJournal of Nanomaterials
Volume2012
DOIs
Publication statusPublished - 2012
Externally publishedYes

ASJC Scopus subject areas

  • Materials Science(all)

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