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

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Title:	Structures and Electronic Properties of Beryllium Atom Encapsulated in Si(n)((0,-1)) (n=2-10) Clusters
Authors:	Fan, HW (Fan, Hongwei) Yang, JC (Yang, Jucai) Lu, W (Lu, Wei) Ning, HM (Ning, Hongmei) Zhang, QC (Zhang, Qiancheng)
Contributors:	化學系
Keywords:	SMALL SILICON CLUSTERS PHOTOELECTRON-SPECTROSCOPY AB-INITIO ANIONS;AFFINITIES SPECTRA STABILITIES MOLECULES METAL IONS
Date:	2010-01
Issue Date:	2011-12-15 13:26:01 (UTC+8)
Abstract:	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.
Appears in Collections:	[Department of Chemistry & Graduate Institute of Applied Chemistry ] journal articles

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