Magic number behaviour and structures of silicon dioxide-based clusters

作者：Shao HZ^*; Li YF; Zhuang J

来源：Chinese Physics Letters, 2006, 23(2): 428-431.

The lowest energy structures of (SiO2)(n) O-2 Cluster skeletons with size from n = 2 to 12 is investigated theoretically by genetic algorithm. The calculations based on the Tsuneyuki-Tsukada-Aoki-Matsui (TTAM) and Flikkema-Bromley (FB) potentials give the same result: n = 4 and n, = 8 are the magic numbers in the virtual (SiO2)(n) O-2 cluster sequence. This conclusion is in agreement with the experimental observation on the [(SiO2)(n) O2H3](-) cluster sequence. The comparison of the present results with those from the density-functional-theory calculations on (SiO2)(n) O2H4 shows that addition of H atoms to the O terminals of (SiO2)(n) O-2 clusters to form the complex (SiO2)(n) O2H4 clusters has only minor influence on the relative energies and the structures of different isomers. This means that the magic behaviour of the clusters [(SiO2)(n) O2H3](-) (n = 4, 8) observed in our previous experiment is originated from the stability of the cluster skeletons (SiO2)(n) O-2 (n = 4, 8).

• 出版日期2006-2
• 单位复旦大学