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author:

Qi, J. (Qi, J..) [1] | Zhu, H. (Zhu, H..) [2]

Indexed by:

Scopus

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. © 2014 Elsevier B.V. All rights reserved.

Keyword:

C n H 2 +; Density functional theory; H-substituted cluster; Hydrogen-doped cationic carbon clusters

Community:

  • [ 1 ] [Qi, J.]Department of Chemistry, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou, Fujian 350108, China
  • [ 2 ] [Zhu, H.]Department of Chemistry, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou, Fujian 350108, China

Reprint 's Address:

  • [Qi, J.]Department of Chemistry, College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou, Fujian 350108, China

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Source :

Chemical Physics

ISSN: 0301-0104

Year: 2014

Volume: 431-432

Page: 20-25

1 . 6 5 2

JCR@2014

2 . 0 0 0

JCR@2023

ESI HC Threshold:268

JCR Journal Grade:3

CAS Journal Grade:4

Cited Count:

WoS CC Cited Count:

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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