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Published (Version of Record)CC BY V4.0, Open Access
Journal article
Electronic structure of the CuCl 2 (100) surface: A DFT first-principle study
Journal of Nanomaterials, Vol.2012, pp.1-7
2012
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.
Details
- Title
- Electronic structure of the CuCl 2 (100) surface: A DFT first-principle study
- Authors/Creators
- S.A. Saraireh (Author/Creator)M. Altarawneh (Author/Creator)
- Publication Details
- Journal of Nanomaterials, Vol.2012, pp.1-7
- Publisher
- Hindawi Publishing Corporation
- Identifiers
- 991005544492407891
- Copyright
- © 2012 Sherin A. Saraireh and Mohammednoor Altarawneh.
- Murdoch Affiliation
- Murdoch University
- Language
- English
- Resource Type
- Journal article
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- Collaboration types
- Domestic collaboration
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- 2 Chemistry
- 2.41 Catalysts
- 2.41.25 Catalytic Oxidation
- Web Of Science research areas
- Materials Science, Multidisciplinary
- Nanoscience & Nanotechnology
- ESI research areas
- Materials Science