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题名: Parity alternation effects in the stabilities of the second-row-atom-doped linear carbon clusters CnX/CnX+/CnX- (n=1-10; X = Na, Mg, Al, Si, P, S or Cl). A comparative study
作者: Li, GL;  Tang, ZC
刊名: JOURNAL OF PHYSICAL CHEMISTRY A
发表日期: 2003-07-10
DOI: 10.1021/jp034719f
卷: 107, 期:27, 页:5317-5326
收录类别: SCI
文章类型: Article
WOS标题词: Science & Technology ;  Physical Sciences
类目[WOS]: Chemistry, Physical ;  Physics, Atomic, Molecular & Chemical
研究领域[WOS]: Chemistry ;  Physics
英文摘要: A comparative investigation has been carried out on second-row-atom-doped linear carbon clusters CnX/CnX+/CnX- (n = 1-10) using density functional theory (DFT-B3LYP) method in conjunction with 6-311+G* basis sets. For each linear CnX/CnX+/CnX- species, the low-lying states, total energies, geometries, incremental binding energies, ionization potentials, and electron affinities are considered. The incremental binding energy diagrams show that, doped by different heteroatoms X, CnX/CnX+/CnX- clusters exhibit different parity alternation effects in their stabilities, and these parity effects also appear in the ionization potential and electron affinity curves. For different kinds of the CnX/CnX+/CnX- clusters, the parity effects in their stabilities are discussed and compared. Systematic investigations of their electronic distributions find that the parity effects in their stabilities are attributed to the numbers of their valence 7-electrons.
关键词[WOS]: AB-INITIO CALCULATIONS ;  ELECTRON DETACHMENT ENERGIES ;  MOLECULAR-ORBITAL METHODS ;  SULFUR CARBIDE CLUSTERS ;  CIRCUMSTELLAR SHELL ;  LASER SPECTROSCOPY ;  CNN CLUSTERS ;  DENSITY ;  IONS ;  FRAGMENTATION
语种: 英语
WOS记录号: WOS:000183921100007
Citation statistics: 
内容类型: 期刊论文
URI标识: http://cas-ir.dicp.ac.cn/handle/321008/138280
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,Tang, ZC. Parity alternation effects in the stabilities of the second-row-atom-doped linear carbon clusters CnX/CnX+/CnX- (n=1-10; X = Na, Mg, Al, Si, P, S or Cl). A comparative study[J]. JOURNAL OF PHYSICAL CHEMISTRY A,2003,107(27):5317-5326.
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