Skip to main content Accessibility help
×
Home

Electronic excitations of stable fullerene-like GaP clusters

  • Giuliano Malloci (a1) (a2), Giancarlo Cappellini (a2) (a3), Giacomo Mulas (a1) and Guido Satta (a2) (a3)

Abstract

We present quasi-particle (QP) corrections to the electronic energies for small GaP fullerenes, a new class of nanoscaled materials predicted to be stable and to show spontaneous formation. Using Time-Dependent Density Functional Theory we also computed the optical absorption spectra. The comparison between single-particle and optical absorption spectra yields strong excitonic effects with bonding energy up to 3.5 eV. The QP corrected HOMO-LUMO energy gaps confirm the high stability predicted for such molecules using ground-state computational schemes. The present results can be useful to identify the successful synthesis of these systems via optical absorption and QP spectra.

Copyright

References

Hide All
1. Kroto, H. W., Heath, J. R., O'brien, S. C., Curl, R. F., and Smalley, R. E., Nature (London) 318, 162 (1985).
2. Iijima, S., Nature (London) 354, 56 (1991).
3. Tozzini, V., Buda, F., and Fasolino, A., Phys. Rev. Lett. 85, 4554 (2000).
4. Tozzini, V., Buda, F., and Fasolino, A., J. Phys. Chem. 105, 12477 (2001).
5. Castro, A., Marques, M. A. L., Alonso, J. A., Bertsch, G. F., Yabana, K., and Rubio, A., J. Chem. Phys. 116, 1930 (2002).
6. Jones, R. O., and Gunnarson, O., Rev. Mod. Phys. 61, 689 (1989).
7. Onida, G., Reining, L., and Rubio, A., Rev. Mod. Phys. 74, 601 (2002).
8. Runge, E., and Gross, E. K. U., Phys. Rev. Lett. 52, 997 (1984).
9. Straatsma, T. P., Apra, E., Windus, T. L., Bylaska, E. J., de Jong, W., Hirata, S., Valiev, M., Hackler, M. T., Pollack, L., Harrison, R. J., Dupuis, M., Smith, D. M. A., Nieplocha, J., Tipparaju, V., Krishnan, M., Auer, A. A., Brown, E., Cisneros, G., Fann, G. I., Fruchtl, H., Garza, J., Hirao, K., Kendall, R., Nichols, J. A., Tsemekhman, K., Wolinski, K., Anchell, J., Bernholdt, D., Borowski, P., Clark, T., Clerc, D., Dachsel, H., Deegan, M., Dyall, K., Elwood, D., Glendening, E., Gutowski, M., Hess, A., Jaffe, J., Johnson, B., Ju, J., Kobayashi, R., Kutteh, R., Lin, Z., Littlefield, R., Long, X., Meng, B., Nakajima, T., Niu, S., Rosing, M., Sandrone, G., Stave, M., Taylor, H., Thomas, G., van Lenthe, J., Wong, A., and Zhang, Z., 2004 “NWChem, A Computational Chemistry Package for Parallel Computers, Version 4.6”.
10. Becke, A. D., Phys. Rev. A 38, 3098 (1988).
11. Perdew, J. P., Phys. Rev. B 33, 8822 (1986).
12. Godby, R. W., Schlüter, M., and Sham, L. J., Phys. Rev. B 37, 10159 (1988).
13. Marques, M. A. L., Castro, A., Bertsch, G. F., and Rubio, A., Computer Physics Communications. 151, 60 (2003).
14. Perdew, J. P., and Zunger, A., Phys. Rev. B 23, 5048 (1981).
15. Godby, R. W., and White, I. D., Phys. Rev. Lett. 80, 3161 (1998).
16. Cappellini, G., Casula, F., Yang, J., and Bechstedt, F., Phys. Rev. B 56, 3628 (1997).

Related content

Powered by UNSILO

Electronic excitations of stable fullerene-like GaP clusters

  • Giuliano Malloci (a1) (a2), Giancarlo Cappellini (a2) (a3), Giacomo Mulas (a1) and Guido Satta (a2) (a3)

Metrics

Full text views

Total number of HTML views: 0
Total number of PDF views: 0 *
Loading metrics...

Abstract views

Total abstract views: 0 *
Loading metrics...

* Views captured on Cambridge Core between <date>. This data will be updated every 24 hours.

Usage data cannot currently be displayed.