Structures and properties the lead-doped carbon clusters PbCn/PbCn+/PbCn- (n=1-10)

	Structures and properties the lead-doped carbon clusters PbCn/PbCn+/PbCn- (n=1-10)
	Li, GL; Xing, XP; Tang, ZC
刊名	journal of chemical physics
	2003-04-15
卷号	118 期号:15 页码:6884-6897
英文摘要	a systemic density functional theory study of the lead-doped carbon clusters pbcn/pbcn+/pbcn- (n=1-10) has been carried out using b3lyp method with both cep-31g and tzp+ basis sets. for each species, the electronic states, relative energies and geometries of various isomers are reported. according to these calculations, the pb-terminated linear or quasilinear isomer is the most stable structure for pbcn/pbcn+/pbcn- clusters except for pbc2/pbc2+ and pbc10/pbc10+. both pbc2 and pbc2+ have bent ground state structure. for neutral pbc10, the global minimum possesses a pb-containing 11-membered ring structure, while for cationic pbc10+, the pb-side-on c-10 monocyclic configuration has lowest energy. except for the smallest pbc, pbc+, and pbc-, the electronic ground state is alternate between (3)sigma (for n-odd member) and (1)sigma (for the n-even member) for linear pbcn and invariably (2)pi for linear pbcn+ and pbcn-. the incremental binding energy diagrams show that strong even-odd alternations in the cluster stability exist for both neutral pbcn and anionic pbcn-, with their n-even members being much more stable than the corresponding odd n-1 and n+1 ones, while for cationic pbcn+, the alternation effect is less pronounced. these parity effects also reflect in the ionization potential and electron affinity curves. the even-odd alternation predicted by theoretical studies for anionic pbcn- is in good agreement with the even-odd alternation mass distribution observed in the time-of-flight mass spectra. by comparing with the fragmentation energies accompanying various channels, the most favorable dissociation channel for each kind of the pbcn/pbcn+/pbcn- clusters are given. (c) 2003 american institute of physics.
WOS标题词	science & technology ; physical sciences
类目[WOS]	physics, atomic, molecular & chemical
研究领域[WOS]	physics
关键词[WOS]	electron detachment energies ; ab-initio calculations ; compact effective potentials ; infrared-laser spectroscopy ; sulfur carbide clusters ; main-group elements ; exponent basis-sets ; vibrational-spectra ; cnn clusters ; fragmentation energies
收录类别	SCI
语种	英语
WOS记录号	WOS:000181945200020
公开日期	2015-11-10
内容类型	期刊论文
源URL	[http://159.226.238.44/handle/321008/138234]
专题	大连化学物理研究所_中国科学院大连化学物理研究所
作者单位	Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
推荐引用方式 GB/T 7714	Li, GL,Xing, XP,Tang, ZC. Structures and properties the lead-doped carbon clusters PbCn/PbCn+/PbCn- (n=1-10)[J]. journal of chemical physics,2003,118(15):6884-6897.
APA	Li, GL,Xing, XP,&Tang, ZC.(2003).Structures and properties the lead-doped carbon clusters PbCn/PbCn+/PbCn- (n=1-10).journal of chemical physics,118(15),6884-6897.
MLA	Li, GL,et al."Structures and properties the lead-doped carbon clusters PbCn/PbCn+/PbCn- (n=1-10)".journal of chemical physics 118.15(2003):6884-6897.