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

J. Spencer Braithwaite, Peter V. Sushko, Kate Wright, C. Richard A. Catlow

Research output: Contribution to journalArticle

39 Citations (Scopus)

Abstract

A study on several hydrogen defects in the upper mantle mineral forsterite using a quantum mechanical embedded cluster approach was presented. It was shown that the embedded cluster method gave reliable energies for a range of defect reactions, including cation vacancy formation binding between defects, and formation of hydrogen defects by reaction with water. It was found that embedding procedure was also less computationally expensive than periodic calculations as the quantum mechanical cluster was significantly smaller than the supercell required to study similar defects.

Original languageEnglish
Pages (from-to)2628-2635
Number of pages8
JournalJournal of Chemical Physics
Volume116
Issue number6
DOIs
Publication statusPublished - 8 Feb 2002
Externally publishedYes

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