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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
2003-07-10
Source PublicationJOURNAL OF PHYSICAL CHEMISTRY A
ISSN1089-5639
Volume107Issue:27Pages:5317-5326
AbstractA 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.
DOI10.1021/jp034719f
Indexed BySCI
Language英语
WOS IDWOS:000183921100007
PublisherAMER CHEMICAL SOC
Citation statistics
Cited Times:65[WOS]   [WOS Record]     [Related Records in WOS]
Document Type期刊论文
Identifierhttp://ir.iccas.ac.cn/handle/121111/80542
Collection中国科学院化学研究所
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,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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