A Mechanism of 13% Lattice Expansion in C_<60> FCC(110) Thin Films Grown on the GaAs(001) As-rich Surface

概要

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We perform a classical molecular dynamics simulation, a first-principle calculation based on LDA, and moreover a simple theoretical analysis to examine the very interesting crystalographic structure of the first layer and overlayer C_<60>s adsorbed on the As-rich substrate of the GaAs(001) surface, which was recently observed with the STM by our group. From the classical molecular dynamics study, we reproduce the pairwise structure of C_<60> adsorbed in the first layer. On the other hand, from the first-principle study, we estimate how much the charge transfer is from the underlayer As atoms to the C_<60>s adsorbed in the first layer. We found that the amount of this charge transfer is large enough to expect that the strong dipole field caused by this dipole layer at the interface induces dipole moments in the C_<60>s adsorbed on overlayers and that the resulting dipole-dipole interaction among the overlayer C_<60> molecules is the origin of the 13% lattice expansion of the overlayer C_<60> fcc thin film observed experimentally.C_<60>GaAssurfacenumerical simulation
東北大学の論文
1997-03-20