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author:

Qi, Jiayuan (Qi, Jiayuan.) [1] (Scholars:齐嘉媛) | Zhu, Huanhuan (Zhu, Huanhuan.) [2]

Indexed by:

Scopus SCIE

Abstract:

Systematic study on the electronic/geometrical structures and the parity alternation effect of hydrogen-doped cationic carbon clusters CnH2+ (n = 3-10) have been carried out at the density functional theory level. The linear isomers of the clusters have been defined as the ground-state (G-S) isomers. The carbon chain with even-n is quasi-polyacetylene-like in configuration; whereas when n is odd, the carbon chain displays a quasi-polyacetylene-like structure that fades into a cumulenic-like arrangement towards the center of the chain. The even-n cations are more stable than the odd-n ones. Theoretical explanations for the trend of even/odd alternation have provided based on a series of properties of the systems. The findings accord with the relative abundance of CnH2+ species as recorded in mass spectrometric investigations. (C) 2014 Elsevier B.V. All rights reserved.

Keyword:

Density functional theory H-substituted cluster Hydrogen-doped cationic carbon clusters CnH2+

Community:

  • [ 1 ] [Qi, Jiayuan]Fuzhou Univ, Coll Chem & Chem Engn, Dept Chem, Fuzhou 350108, Fujian, Peoples R China
  • [ 2 ] [Zhu, Huanhuan]Fuzhou Univ, Coll Chem & Chem Engn, Dept Chem, Fuzhou 350108, Fujian, Peoples R China

Reprint 's Address:

  • 齐嘉媛

    [Qi, Jiayuan]Fuzhou Univ, Coll Chem & Chem Engn, Dept Chem, Fuzhou 350108, Fujian, Peoples R China

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Source :

CHEMICAL PHYSICS

ISSN: 0301-0104

Year: 2014

Volume: 431

Page: 20-25

1 . 6 5 2

JCR@2014

2 . 0 0 0

JCR@2023

ESI Discipline: CHEMISTRY;

ESI HC Threshold:268

JCR Journal Grade:3

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count: 5

SCOPUS Cited Count: 6

ESI Highly Cited Papers on the List: 0 Unfold All

WanFang Cited Count:

Chinese Cited Count:

30 Days PV: 0

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