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题名: Structures and properties the lead-doped carbon clusters PbCn/PbCn+/PbCn- (n=1-10)
作者: Li, GL;  Xing, XP;  Tang, ZC
刊名: JOURNAL OF CHEMICAL PHYSICS
发表日期: 2003-04-15
DOI: 10.1063/1.1559916
卷: 118, 期:15, 页:6884-6897
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Physics
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.
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
语种: 英语
WOS记录号: WOS:000181945200020
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138234
Appears in Collections:中国科学院大连化学物理研究所_期刊论文

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作者单位: 1.Chinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China

Recommended Citation:
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.
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