Heidelberg 1999 – wissenschaftliches Programm
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SYCF: Symposium Cluster und Fullerene
SYCF 5: Cluster und große Moleküle (Poster)
SYCF 5.10: Poster
Dienstag, 16. März 1999, 16:00–19:00, PA
Response of Fullerenes to Ultrashort Laser Pulses: Simulations with Nonadiabatic Ab Initio Density-Functional Tight-Binding. — •Ben Torralva1, Thomas Niehaus2, R.E. Allen1, Markus Elstner2,3, Sandor Suhai2, and Thomas Frauenheim3 — 1Texas A&M University, Dept. of Physics, College Station, Texas 77843, USA — 2Deutsches Krebsforschungszentrum, Abt. Molekulare Biophysik, D-69120 Heidelberg — 3Universität-GH Paderderborn, Fachbereich Physik, Theoretische Physik, D - 33098 Paderborn
Motivated by the experiments on photoexcitation of coherent phonons in fullerenes of Dexheimer et al.
[1] S.L. Dexheimer, D.M. Mittleman, R.W. Schoenlein, W. Vareka, X. -D. Xiang, A. Zettl, and C. V. Shank, in Ultrafast Phenomena VIII, Springer-Verlag, Berlin, 1993. and Fleischer et al.
[2] S.B. Fleischer, B. Pevzner, D.J. Dougherty, H.J. Zeiger, G. Dresselhaus, M.S. Dresselhaus, E.P. Ippen, and A.F. Hebard, Appl. Phys. Lett. 71, 2734 (1997)., we have performed simulations of the coupled dynamics of electrons and atoms in fullerenes using a nonorthogonal ab initio density-functional tight-binding scheme. The external radiation field is introduced into the Hamiltonian through a time-dependent Peierls substitution. Results show the dominate photoexcitation of the breathing mode in C60, and the anharmonic shift of the breathing mode due to ultra-intense laser pulses with fluences on the order of 4.0 KJ/m2.