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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
Li, GL; Tang, ZC
刊名JOURNAL OF PHYSICAL CHEMISTRY A
2003-07-10
DOI10.1021/jp034719f
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
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
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.
语种英语
WOS记录号WOS:000183921100007
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被引频次:65[WOS]   [WOS记录]     [WOS相关记录]
文献类型期刊论文
条目标识符http://cas-ir.dicp.ac.cn/handle/321008/138280
专题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
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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.
APA Li, GL,&Tang, ZC.(2003).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.JOURNAL OF PHYSICAL CHEMISTRY A,107(27),5317-5326.
MLA Li, GL,et al."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".JOURNAL OF PHYSICAL CHEMISTRY A 107.27(2003):5317-5326.
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