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Structure and stability of SinCm−n clusters by Zhenyi Jiang; Xiaohong Xu; Haishun Wu; Fuqiang Zhang; Zhihao Jin is a Chemistry article available to read on EtoBox.

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In this paper, both ab initio and density functional theory methods have been used to predict geometries, electronic states and energies of Si n C m2n ðn 1⁄4 1; 2; m 1⁄4 3 -16Þ: Harmonic frequencies for these clusters are given in order to aid in the characterization of the ground states. These results show that SiC m21 ðm 1⁄4 3 -9Þ clusters form linear structure and SiC m21 ðm 1⁄4 10 -16Þ isomers form ring structure. Si 2 C m22 ðm 1⁄4 4 -16Þ clusters have linear structure except ring isomer of Si 2 C 12 molecule. Si atom favor to bond at end in linear isomers. However, C atom themselves favor to bond in the cyclic isomers. The stability of the Si n C m2n ðn 1⁄4 1; 2; m 1⁄4 3 -16Þ clusters with odd m are greater than that with even m.

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Author

Zhenyi Jiang; Xiaohong Xu; Haishun Wu; Fuqiang Zhang; Zhihao Jin

Publisher

Elsevier Science; Elsevier ; Elsevier BV (ISSN 0166-1280)

Published

2002

Language

EN

Field

Chemistry (Physical Sciences)