Structural transition of large lead monoxide clusters

doi:10.1016/j.comptc.2012.01.001

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	Structural transition of large lead monoxide clusters
	Liu, Haitao ; Zou, Xiaolong ; Wang, Chenchen ; Yan, Jun ; Duan, Wenhui
刊名	computational and theoretical chemistry
	2012
关键词	Density functional theory Lead monoxide clusters Structure Stability METAL-OXIDE CLUSTERS INFRARED-SPECTRA BASIS-SETS PBO PSEUDOPOTENTIALS CATALYSTS NITROGEN DENSITY ENERGY PB4O4
DOI	10.1016/j.comptc.2012.01.001
英文摘要	Equilibrium geometries, energetics and stabilities of lead monoxide clusters (PbO)(n) (n = 5-15) have been investigated using the density functional theory with the hybrid B3LYP functional. The ground state of (PbO)(n) has the heterofullerene structure with n = 6-12. When n >= 13, the most stable isomer has the stuffed cage structure which is more like a tiny nanoparticle. In particular, (PbO)(4), (PbO)(6), (PbO)(9) and (PbO)(13) are predicted as "magic" number clusters with remarkable stability. Moreover, it is predicted that the ground state structure of (PhO)(13) can be distinguished by the infra-red spectrum. (C) 2012 Elsevier B.V. All rights reserved.; http://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcApp=PARTNER_APP&SrcAuth=LinksAMR&KeyUT=WOS:000301317800009&DestLinkType=FullRecord&DestApp=ALL_WOS&UsrCustomerID=8e1609b174ce4e31116a60747a720701 ; Chemistry, Physical; SCI(E); 0; ARTICLE; 61-64; 983
语种	英语
内容类型	期刊论文
源URL	[http://ir.pku.edu.cn/handle/20.500.11897/234220]
专题	工学院
推荐引用方式 GB/T 7714	Liu, Haitao,Zou, Xiaolong,Wang, Chenchen,et al. Structural transition of large lead monoxide clusters[J]. computational and theoretical chemistry,2012.
APA	Liu, Haitao,Zou, Xiaolong,Wang, Chenchen,Yan, Jun,&Duan, Wenhui.(2012).Structural transition of large lead monoxide clusters.computational and theoretical chemistry.
MLA	Liu, Haitao,et al."Structural transition of large lead monoxide clusters".computational and theoretical chemistry (2012).