Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M=Al and Si, n=1-9) clusters: comparison with pure gold clusters

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	Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M=Al and Si, n=1-9) clusters: comparison with pure gold clusters
	Y. F. Li; A. J. Mao; Y. Li; X. Y. Kuang
	2012
发表期刊	Journal of Molecular Modeling
ISSN	1610-2940
卷号	18 期号:7 页码:3061-3072
摘要	The density functional theory (DFT) method has been employed to systematically investigate the geometrical structures, relative stabilities, and electronic and magnetic properties of Au (n) M (M = Al and Si, n = 1-9) clusters for clarifying the effect of Al (Si) modulation on the gold nanostructures. Of all the clusters studied, the most stable configurations adopt a three-dimensional structure for Au (n) Al at n = 4-8 and Au (n) Si at n = 3-9, while for pure gold systems, no three-dimensional lowest energy structures are obtained. Through a careful analysis of the fragmentation energy, second-order difference of energy, HOMO-LUMO energy gap, and magnetic moment as a function of cluster size, an odd-even alternative phenomenon has been observed. The results show that the clusters with even-number valence electrons have a higher relative stability, but lower magnetic moments. Furthermore, Al (Si) doping is found to enhance the stabilities of gold frameworks. In addition, the charge analysis has been given to understand the different effects of individual doped atom on electronic properties and compared further.
部门归属	[li, yan-fang; mao, ai-jie; kuang, xiao-yu] sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china. [kuang, xiao-yu] acad sinica, int ctr mat phys, shenyang 110016, peoples r china. [li, yang] sichuan univ, dept optoelect sci & technol, chengdu 610065, peoples r china.;mao, aj (reprint author), sichuan univ, inst atom & mol phys, chengdu 610065, peoples r china.;scu_kuang@163.com
关键词	Cluster Density Functional Theory Electronic Property Geometric Configuration Relative Stability Nanoclusters Spectroscopy Geometries Oxidation Energies Cations Silver Co
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文献类型	期刊论文
条目标识符	http://ir.imr.ac.cn/handle/321006/60081
专题	中国科学院金属研究所
推荐引用方式 GB/T 7714	Y. F. Li,A. J. Mao,Y. Li,et al. Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M=Al and Si, n=1-9) clusters: comparison with pure gold clusters[J]. Journal of Molecular Modeling,2012,18(7):3061-3072.
APA	Y. F. Li,A. J. Mao,Y. Li,&X. Y. Kuang.(2012).Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M=Al and Si, n=1-9) clusters: comparison with pure gold clusters.Journal of Molecular Modeling,18(7),3061-3072.
MLA	Y. F. Li,et al."Density functional study on size-dependent structures, stabilities, electronic and magnetic properties of AunM (M=Al and Si, n=1-9) clusters: comparison with pure gold clusters".Journal of Molecular Modeling 18.7(2012):3061-3072.