Volume 43, Number 1, July I 1998
|Page(s)||47 - 52|
|Section||Condensed matter: structure, thermal and mechanical properties|
|Published online||01 September 2002|
Adsorption of O adatoms on hydrogenated Si cluster
Institute for Materials Research,Tohoku University -
Sendai 980-77, Japan
2 Physics Department of South-West Normal University - Chongqing, 400715, PRC
Accepted: 7 May 1998
The adsorption of an O adatom on the most stable hydrogenated Si cluster () has been explored for the first time by using first principles. Two interesting adsorption configurations are found: In the first one, a striking feature is the substitutional adsorption: the O adatom forms a bond with a Si atom in the substrate cluster, which releases a H atom, and the H atom is in turn bonded to the adatom, exhibiting a similar feature to the Si adatom on the hydrogenated Si(100) surface. In the second one, the O adatom breaks the Si-Si bond and is bridge-bonded to two Si atoms, which not only exhibits the key structural feature for Si oxide clusters with ring and chain structure, but also displays the characteristics of oxidation of the Si(001) surface and oxygen impurities in bulk silicon. The latter structure is more stable than the former.
PACS: 61.46.+w – Clusters, nanoparticles, and nanocrystalline materials / 68.45.Da – Adsorption and desorption kinetics; evaporation and condensation / 71.15.Mb – Density functional theory, local density approximation
© EDP Sciences, 1998
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