Structures and Electronic Properties of Beryllium Atom Encapsulated in Si(n)((0,-1)) (n=2-10) Clusters

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 987654321/21091

請使用永久網址來引用或連結此文件: https://irlib.pccu.edu.tw/handle/987654321/21091

題名:	Structures and Electronic Properties of Beryllium Atom Encapsulated in Si(n)((0,-1)) (n=2-10) Clusters
作者:	Fan, HW (Fan, Hongwei) Yang, JC (Yang, Jucai) Lu, W (Lu, Wei) Ning, HM (Ning, Hongmei) Zhang, QC (Zhang, Qiancheng)
貢獻者:	化學系
關鍵詞:	SMALL SILICON CLUSTERS PHOTOELECTRON-SPECTROSCOPY AB-INITIO ANIONS;AFFINITIES SPECTRA STABILITIES MOLECULES METAL IONS
日期:	2010-01
上傳時間:	2011-12-15 13:26:01 (UTC+8)
摘要:	The equilibrium geometries and energies of neutral BeSi(n) (n = 2-10) species and their anions have been studied at the highest level of Gaussian-3 (G3) theory. The results reveal that the ground-state structures of these clusters are Be-encapsulated in silicon cages with n >= 8. The reliable adiabatic electron affinities of BeSi(n) have been predicted to be 1.68 eV for BeSi(2), 1.87 eV for BeSi(3), 2.33 eV for BeSi(4), 2.29 eV for BeSi(5), 2.11 eV for BeSi(6), 2.37 eV for BeSi(7), 2.95 eV for BeSi(8), 2.74 eV for BeSi(9), and 1.92 eV for BeSi(10). The dissociation energies of Be atom from BeSi(n), Si atom from BeSi(n), and Si atom from Si(n) Clusters have also been calculated, respectively, to examine relative stabilities. The trend of stability of BeSi(n) changed with n is converse to that of Si(n) when n <= 7. From n >= 8, the encapsulated Be atom in silicon cages not only results in an identical trend for stability of BeSi(n) and Si(n) but also improves the stability Of Si(n) clusters.
顯示於類別:	[化學系所] 期刊論文

文件中的檔案:

沒有與此文件相關的檔案.

在CCUR中所有的資料項目都受到原著作權保護.