Electronic and Chemical Properties of a Surface-Terminated Screw Dislocation in MgO
Dislocations represent an important and ubiquitous class of topological defect found at the surfaces of metal oxide materials. They are thought to influence processes as diverse as crystal growth, corrosion, charge trapping, luminescence, molecular adsorption and catalytic activity, however, their electronic and chemical properties remain poorly understood. Here, through a detailed first principles investigation into the properties of a surface terminated screw dislocation in MgO we provide atomistic insight into these issues. We show that surface dislocations can exhibit intriguing electron trapping properties which are important for understanding the chemical and electronic characteristics of oxide surfaces. The results presented in this article taken together with recent experimental reports show that surface dislocations can be equally as important as more commonly considered surface defects, such as steps, kinks and vacanies, but are now just beginning to be understood.
- Research Organization:
- Pacific Northwest National Lab. (PNNL), Richland, WA (United States). Environmental Molecular Sciences Lab. (EMSL)
- Sponsoring Organization:
- USDOE
- DOE Contract Number:
- AC05-76RL01830
- OSTI ID:
- 1233801
- Journal Information:
- Journal of the American Chemical Society, Vol. 135, Issue 50; ISSN 0002-7863
- Publisher:
- American Chemical Society (ACS)
- Country of Publication:
- United States
- Language:
- English
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