A Density Functional Theory Study on the Structure Stability of Silica Nanoclusters

作者：Lin, Ken-Huang; Chen, Hsin-Tsung^*; Chen, Hui-Lung; Lin, Jenn-Sen; Ju, Shin-Pon; Tseng, Ching-Fang; Hsu, Cheng-Hsing; Yang, Hsi-Wen; Lin, Kuan-Fu; Weng, Meng-Hsiung

来源：Journal of Nanoscience and Nanotechnology, 2013, 13(2): 1414-1417.

DOI：10.1166/jnn.2013.6114

• Silica
• Nanoclusters
• Structure Stability
• DFT
• Molecular Dynamics

The studies of silica nanoclusters are of substantial interest for large potential in applications as diverse as photonics/optics, microelectronics and catalysis. In this study, we used the basing-hopping method with Buckingham potential to get the stable structures of silica nanoclusters ((SiO2)(n) = 1-13). The global minimum geometry of silica nanoclusters were determined by density functional theory calculation. We investigated the energy gap, binding energy and second order energy difference of nanoclusters to determine their structural stability with different sizes. We also calculate the second-order energy difference, binding energy to determine the magic number.

• 出版日期2013-2
• 单位中山大学; 中国科学院长春应用化学研究所