The interdependence of defects, electronic structure and surface chemistry

Chadwick, Alan V. and Lindan, Philip J. D. and Duplock, Elizabeth and Thomas, Michelle and Chatten, Ryan and Zhang, Changjun (2004) The interdependence of defects, electronic structure and surface chemistry. Dalton Transactions, (19). pp. 3076-3084. ISSN 1477-9226. (doi: (Access to this publication is currently restricted. You may be able to access a copy if URLs are provided)

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In this article we present three diverse applications of first-principles simulations to problems of materials chemistry and chemical physics. Their common characteristic is that they are essentially problems of the relationships among atomic structures and the properties they promote in real materials and real applications. The studies are on transition-metal oxide surface chemistry, the reactivity and electronic structure of sp(2)-bonded carbon systems, and defects and electrochromic properties in WO3. In these demanding applications we must have concern for how realistic our model systems are and how well current implementations of DFT perform, and we comment on both.

Item Type: Article
Subjects: Q Science
Divisions: Faculties > Sciences > School of Physical Sciences > Functional Materials Group
Depositing User: Alan Chadwick
Date Deposited: 17 Sep 2008 16:19 UTC
Last Modified: 14 May 2014 10:59 UTC
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