Electronic Resource
College Park, Md.
:
American Institute of Physics (AIP)
The Journal of Chemical Physics
87 (1987), S. 2191-2197
ISSN:
1089-7690
Source:
AIP Digital Archive
Topics:
Physics
,
Chemistry and Pharmacology
Notes:
Accurate ab initio calculations are performed to study the structures and energies of small carbon clusters (Cn, n=2–10). The effects of polarization functions and electron correlation are included in these calculations. Significant odd–even alternation is found in the nature of the cluster geometries with the odd-numbered clusters having linear structures and many of the even-numbered clusters preferring cyclic structures. Energetically, odd-numbered clusters (up to C7) are found to be more stable than the adjacent even-numbered clusters. Ionization potentials are calculated and used in conjunction with the cluster energies to explain the fragmentation behavior of small carbon cluster ions.
Type of Medium:
Electronic Resource
URL:
http://dx.doi.org/10.1063/1.453145
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