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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.
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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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