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Conclusions


In conclusion, the calculations show that Pt-s is unstable against a slight displacement along the $\mathopen{<}100\mathclose{>}$ direction. Aus0 shows a similar structure, with a weaker JT distortion. For the TM-H1 defects, the ABout configurations were energetically favoured but the differences in energies with the ABin configurations are not large. We tentatively assign the observed AuH1 defect to the AB C1hout structure. As in previous theoretical studies [#!jones-95!#], we have confirmed the AB structure as the most stable TM-H2 defect structure, in which the two H atoms lie outside the vacancy.



Antonio Resende
1998-06-12