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Title: Hydrogen passivation of aluminium atoms in crystalline silicon
Authors: Chia, L.S.
Goh, N.K.
Khoo, G.S.
Ong, C.K. 
Issue Date: 1991
Source: Chia, L.S.,Goh, N.K.,Khoo, G.S.,Ong, C.K. (1991). Hydrogen passivation of aluminium atoms in crystalline silicon. Journal of Physics: Condensed Matter 3 (48) : 9613-9620. ScholarBank@NUS Repository.
Abstract: The total energy profile or surface for Al-H complexes in a large silicon cluster has been calculated using a self-consistent semi-empirical method. The diffusion path of hydrogen appears to be confined to a low-energy channel in the vicinity of the Si atom which is bonded directly to the Al atom at a substitutional site. The most stable configuration of this Al-H system results when the H atom is located at the bond-centred (BC) site. The system probably contains a Si-H-Al three-centre bond structure of bridging nature. This finding is compared with the Al-H pair assignment based on infrared experiments given by Stavola and co-workers which is based on the Al-H frequency calculated by DeLeo and Fowler.
Source Title: Journal of Physics: Condensed Matter
ISSN: 09538984
DOI: 48/003
Appears in Collections:Staff Publications

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