- Title
- Electronic structure of the CuCl₂ (100) surface: a DFT first-principle study
- Creator
- Saraireh, Sherin A.; Altarawneh, Mohammednoor
- Relation
- Journal of Nanomaterials Vol. 2012
- Publisher Link
- http://dx.doi.org/10.1155/2012/767128
- Publisher
- Hindawi Publishing Corporation
- Resource Type
- journal article
- Date
- 2012
- Description
- 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.
- Subject
- copper; density functional theory; DFT; CuCl₂
- Identifier
- http://hdl.handle.net/1959.13/1304604
- Identifier
- uon:20877
- Identifier
- ISSN:1687-4110
- Language
- eng
- Full Text
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| Thumbnail | File | Description | Size | Format | |||
|---|---|---|---|---|---|---|---|
| View Details Download | ATTACHMENT02 | Publisher version (open access) | 1 MB | Adobe Acrobat PDF | View Details Download |