Braithwaite, JS and Sushko, PV and Wright, K and 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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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.
|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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