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

文化大學機構典藏 CCUR > 理工學院 > 理學院 > 化學系所 > 期刊論文 > Item 987654321/26913

jsp.display-item.identifier=請使用永久網址來引用或連結此文件: https://irlib.pccu.edu.tw/handle/987654321/26913

题名:	A Density Functional Theory Study on the Structure Stability of Silica Nanoclusters
作者:	Lin, KH (Lin, Ken-Huang) Chen, HT (Chen, Hsin-Tsung) Chen, HL (Chen, Hui-Lung) Lin, JS (Lin, Jenn-Sen) Ju, SP (Ju, Shin-Pon) Tseng, CF (Tseng, Ching-Fang) Hsu, CH (Hsu, Cheng-Hsing) Yang, HW (Yang, Hsi-Wen) Lin, KF (Lin, Kuan-Fu) Weng, MH (Weng, Meng-Hsiung)
贡献者:	Dept Chem
关键词:	Silica;Nanoclusters Structure Stability DFT Molecular Dynamics
日期:	2013-02
上传时间:	2014-03-03 10:19:02 (UTC+8)
摘要:	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.
關聯:	JOURNAL OF NANOSCIENCE AND NANOTECHNOLOGY Volume: 13 Issue: 2 Pages: 1414-1417
显示于类别:	[化學系所] 期刊論文

文件中的档案:

档案	描述	大小	格式	浏览次数
index.html		0Kb	HTML	217	检视/开启

检视Licence

在CCUR中所有的数据项都受到原著作权保护.