Chadwick, A.V. and Lindan, P.J.D. and Duplock, E. and Thomas, M. and Chatten, R. and Zhang, C.J. (2004) The interdependence of defects, electronic structure and surface chemistry. DALTON TRANSACTIONS (19). pp. 3076-3084. ISSN 1477-9226.
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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.
|Divisions:||Faculties > Science Technology and Medical Studies > School of Physical Sciences > Functional Materials Group|
|Depositing User:||Alan Chadwick|
|Date Deposited:||17 Sep 2008 16:19|
|Last Modified:||10 Aug 2012 13:52|
|Resource URI:||http://kar.kent.ac.uk/id/eprint/10645 (The current URI for this page, for reference purposes)|
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