Structures and properties the lead-doped carbon clusters PbCn/PbCn+/PbCn- (n=1-10)
Li, GL; Xing, XP; Tang, ZC
AbstractA 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.
Indexed BySCI
WOS IDWOS:000181945200020
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Cited Times:19[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Corresponding AuthorTang, ZC
AffiliationChinese Acad Sci, Inst Chem, Ctr Mol Sci, State Key Lab Mol React Dynam, Beijing 100080, Peoples R China
Recommended Citation
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.
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