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Hydrogen defects in Forsterite: A test case for the embedded cluster method

Braithwaite, JS; Sushko, PV; Wright, K; Catlow, CRA; (2002) Hydrogen defects in Forsterite: A test case for the embedded cluster method. J CHEM PHYS , 116 (6) 2628 - 2635.

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Abstract

We present a theoretical study of several hydrogen defects in the upper mantle mineral forsterite using a quantum mechanical embedded cluster approach. We make extensive comparisons with results obtained using Mott-Littleton calculations and data from periodic density functional studies by ourselves and other authors. We show that the embedded cluster method gives reliable energies for a range of defect reactions, including cation vacancy formation, binding between defects, and formation of hydrogen defects by reaction with water. We propose that the embedded cluster techniques should be the method of choice when studying point defects in minerals. (C) 2002 American Institute of Physics.

Type:Article
Title:Hydrogen defects in Forsterite: A test case for the embedded cluster method
Keywords:TOTAL-ENERGY CALCULATIONS, ALKALI-HALIDE CRYSTALS, AB-INITIO CALCULATIONS, WAVE BASIS-SET, MANTLE MINERALS, OH DEFECTS, WATER, OLIVINE, SOLUBILITY, MG2SIO4
UCL classification:UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Chemistry
UCL > School of BEAMS > Faculty of Maths and Physical Sciences > Physics and Astronomy

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