Oxidation pattern of small silicon oxide clusters

COMP 100

Wencai Lu, wencailu@jlu.edu.cn1, Q. J. Zang2, Z. M. Su2, C. Z. Wang3, and K. M. Ho3. (1) State Key Laboratory of Theoretical and Computational Chemistry, Jilin University, 2519 Jiefang Road, Changchun, China, (2) Institute of Functional Material Chemistry, Northeast Normal University, Changchun, China, (3) Ames Laboratory – US Department of Energy and Department of Physics and Astronomy, Iowa State University, Ames, IA 50011
Oxidation pattern of small silicon clusters Si6 and Si7 with the number of O atoms ranging from 1-12 for Si6 and 1-14 for Si7 was studied by first-principles calculations. The lowest-energy structures of the Si-rich clusters are found to consist of a pure Si fragment and an oxide fragment. The oxidation is found to extend from one side to the whole cluster as the number of the oxygen atoms increases. Fragmentation energy analysis shows that the Si-rich clusters can often dissociate into a small pure Sin (n = 2-6) cluster and a silicon oxide fragment, and the O-rich clusters, except for O:Si = 2:1 cases, tend to separate into a SiO molecule and a silicon oxide fragment. Structures of the ionic Si6On and Si7On clusters were also studied. These ionic clusters often have different lowest-energy structures in comparison with the neutral clusters.
 

Bold Predictions in Theoretical Chemistry: A Poster Session in Honor of One of the Boldest, Bill Goddard, on the Occasion of his 70th Birthday
7:30 PM-9:30 PM, Sunday, August 19, 2007 BCEC -- Exhibit Hall - B2, Poster

Division of Computers in Chemistry

The 234th ACS National Meeting, Boston, MA, August 19-23, 2007