Journal article
Si-H clusters, defects, and hydrogenated silicon
Physical Review B, Vol.64(12), pp.1252031-1252039
2001
Abstract
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.
Details
- Title
- Si-H clusters, defects, and hydrogenated silicon
- Authors/Creators
- R.O. Jones (Author/Creator)B.W. Clare (Author/Creator)P.J. Jennings (Author/Creator)
- Publication Details
- Physical Review B, Vol.64(12), pp.1252031-1252039
- Publisher
- American Physical Society
- Identifiers
- 991005542316307891
- Murdoch Affiliation
- School of Mathematical and Physical Sciences
- Language
- English
- Resource Type
- Journal article
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InCites Highlights
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- Collaboration types
- Domestic collaboration
- International collaboration
- Citation topics
- 5 Physics
- 5.31 Silicon Systems
- 5.31.186 Silicon Nanostructures
- Web Of Science research areas
- Materials Science, Multidisciplinary
- Physics, Applied
- Physics, Condensed Matter
- ESI research areas
- Physics