Full Text:
<2855>
CLC number: O641
On-line Access: 2024-08-27
Received: 2023-10-17
Revision Accepted: 2024-05-08
Crosschecked: 0000-00-00
Cited: 1
Clicked: 5625
Stability and electronic spectra of C76N2 isomers
| |||||||||||||
TENG Qi-wen, WU Shi. Stability and electronic spectra of C76N2 isomers[J]. Journal of Zhejiang University Science B, 2005, 6(6): 602-605.
@article{title="Stability and electronic spectra of C76N2 isomers",
author="TENG Qi-wen, WU Shi",
journal="Journal of Zhejiang University Science B",
volume="6",
number="6",
pages="602-605",
year="2005",
publisher="Zhejiang University Press & Springer",
doi="10.1631/jzus.2005.B0602"
}
%0 Journal Article
%T Stability and electronic spectra of C76N2 isomers
%A TENG Qi-wen
%A WU Shi
%J Journal of Zhejiang University SCIENCE B
%V 6
%N 6
%P 602-605
%@ 1673-1581
%D 2005
%I Zhejiang University Press & Springer
%DOI 10.1631/jzus.2005.B0602
TY - JOUR
T1 - Stability and electronic spectra of C76N2 isomers
A1 - TENG Qi-wen
A1 - WU Shi
J0 - Journal of Zhejiang University Science B
VL - 6
IS - 6
SP - 602
EP - 605
%@ 1673-1581
Y1 - 2005
PB - Zhejiang University Press & Springer
ER -
DOI - 10.1631/jzus.2005.B0602
Abstract: Study of geometries of 16 possible isomers for c76N2 based on C78(C2v) by intermediate neglect of differential overlap (INDO) series of methods indicated that the most stable geometry 25,78-c76N2 where two nitrogen atoms substitute two apexes C(25) and C(78) near the shortest X axis and Y axis formed by two hexagons and a pentagon. Electronic structures and spectra of c76N2 were investigated. The reason for the red-shift for absorptions of c76N2 compared with that of C78(C2v) is discussed.
[1] Benz, M., Fanti, M., Fowler, P.W., Fuchs, D., Kappes, M.M., Lehner, C., Michel, R.H., Orlandi, G., Zerbetto, F., 1996. Experimental and theoretical study of the infrared, Raman, and electronic spectra of two isomers of C78 of C2v symmetry. J. Phys. Chem., 100(32):13399-13407.
[2] Esfarjani, K., Ohmo, K., Kawazoe, Y., 1994. Band structure and electronic bonding in C58BN heterofullerenes. Phys. Rev. B. Condns. Matter, 50:17830-17836.
[3] Hummelen, J.C., Knight, B., Pavlovich, J., González, R., Wudl, F., 1995. Isolation of the heterofullerene C59N as its dimmer (C59N)2. Science, 269:1554-1556.
[4] Lamparth, I., Nuber, B., Schick, G., Skiebe, A., GrÖsser, T., Hirsch, A., 1995. C59N+ and C69N+: Isoelectronic heteroanalogues of C60 and C70. Angew. Chem. Int. Ed. Engl., 34(20):2257-2259.
[5] Nuber, B., Hirsh, A., 1996. A new route to nitrogen heterofullerenes and the first synthesis of (C69N)2. Chem. Commun., p.1421-1442.
[6] Pradeep, T., Vijayakrishnan, V., Santra, A.K., Rao, C.N.R., 1991. Interaction of nitrogen with fullerenes: Nitrogen derivatives of C60 and C70. J. Phys. Chem., 95:10564-10568.
[7] Teng, Q.W., Wu, S., Zhu, Z.Y., 2003. Theoretical studies on the structures and electronic spectra of C75B−. Int. J. Quantum Chem., 91:39-45.
[8] Wang, S.H., Chen, F., Fann, Y.C., Kashani, M., Malaty, M., Jansen, S.A., 1995. Assessment of the stability of heterohedral fullerenes: A theoretical analysis of C60-xNx and C60-xBx, where x=1 and 2. J. Phys. Chem., 99:6801-6807.
[9] Wu, S., Teng, Q.W., 2002. Studies on electronic structures and spectra of C75N+. Chem. J. Chinese Universities, 23(1):132-134 (in Chinese).
[10] Yu, R., Zhan, M., Cheng, D., Yang, S., Liu, Z., Zheng, L., 1995. Simultaneous synthesis of carbon nanotubes and nitrogen-doped fullerenes in nitrogen atmosphere. J. Phys. Chem., 99:1818-1819.
Open peer comments: Debate/Discuss/Question/Opinion
<1>