Uptake Effects of Two Electrons for Relative Stability and Atomic Structures of Carbon Cluster Isomers of C20: ab initio Methods

다국어 초록 (Multilingual Abstract)

This study examined the effect of the uptake of one and two electrons on the atomic structure of three isomers of C20
clusters, namely the ring, bowl (corannulene like), and cage (the smallest fullerene). Geometry optimizations were
performed using the hybrid density functional (B3LYP) methods for neutral, singly and doubly charged C20, C20
-,
and C20
2-. These results show that the symmetry of the lowest energies for ring and bowl isomers were not changed,
whereas the increasing order of energy for the cage (the smallest fullerene) isomers was changed from D2h < C2h ≤
C2 of C20 through Ci < C2h < C2 < D2h of C20
- to Ci < C2 < D2h < C2h of C20
2-. The reduced symmetry isomers of the cage
have comparative energy and the ground state symmetry of the neutral and single and double charged C20 decreased
with increasing number of electrons taken up in the point of energetics. Interestingly, the difference in energy
between the ground state and the next higher energy state of C20
2- was 3.5kcal/mol, which is the largest energy gap
of the neutral, single anion and double anion of the cage isomers examined.

참고문헌 (Reference)

1 Kroto, H. W., 91 : 1213-1213, 1991

2 Hehre, W. J., 56 : 2257-2257, 1972

3 Curl, R. F., 242 : 1017-1017, 1988

4 Klein, P. J., 323 : 703-703, 1986

5 Temme, F. P., 200 : 534-534, 1992

6 Chiba, Y. A., 7 : 98-98, 1991

7 Blau, W., 67 : 1423-1423, 1991

8 Henuri, F., 199 : 144-144, 1992

9 Helden, A. Von., 204 : 15-15, 1993

10 Handschuh, H., 74 : 1095-1095, 1995

11 Prinzbach, H., 407 : 60-60, 2000

12 Parasuk, V., 184 : 187-187, 1991

13 Galli, G., 57 : 1860-1860, 1998

14 Saito, M., 87 : 35503-35503, 2001

15 Raghavachari, K., 214 : 357-357, 1993

16 Taylor, P. R., 235 : 558-558, 1995

17 Martin, J. M. L., 248 : 345-345, 1996

18 Sokolova, S., 323 : 229-229, 2000

19 Wang, Z., 248 : 121-121, 1996

20 Zhang, C., 126 : 144306-144306, 2007

21 An, W., 122 : 204109-204109, 2005

22 Moran, D., 128 : 9342-9342, 2006

23 Shi, Q., 100 : 475-475, 2002

24 Beck, A. D., 98 : 5648-5648, 1993

25 Lee, C., 37 : 785-785, 1988

26 Stephen, P. J., 98 : 11623-11623, 1994

27 Herteing, R. H., 268 : 345-345, 1997

28 Kroto, H. W., 318 : 162-162, 1985