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

Abstract EN

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.