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Si-H clusters, defects, and hydrogenated silicon

Jones, R.O., Clare, B.W. and Jennings, P.J. (2001) Si-H clusters, defects, and hydrogenated silicon. Physical Review B, 64 (12). pp. 1252031-1252039.

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All-electron density functional methods have been used to calculate the structures and energies of silicon/hydrogen clusters with up to 148 atoms. Vibration frequencies are calculated for those clusters with less than 75 atoms. In addition to hydrogen-terminated clusters based on the structures of bulk Si, we study structures involving vacancies, divacancies, and additional H atoms. The results are compared with earlier work and provide vibration fingerprints that should aid the interpretation of measurements (such as infrared spectra) of hydrogenated crystalline and amorphous silicon.

Item Type: Journal Article
Murdoch Affiliation(s): School of Mathematical and Physical Sciences
Publisher: American Physical Society
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