Classical MD Simulation and Ab-initio Mixed-basis Band Calculation of C_<60> Adsorbed on Si(100) Surface

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Constant temperature classical molecular dynamics(MD) simulation and ab-initio mixed-basis band calculation are carried out to provide a theoretical understanding of for the results of the recent STM experiment concerning the epitaxial growth of C_<60> monolayer film deposited on the Si(100) surface. While performing the classical MD simulation, we often observe c(4×3) and c(4×4) structures of C_<60> molecules on the Si(100) substrate, and their rotational motions are suppressed by the strong interaction between carbon and silicon atoms. The present theoretical results closely agree with the experimental results of the STM observations of this system. An ab-initio band structure calculation using mixed-basis is also performed for the same system. According to this band structure calculation, Fermi surface is concluded to be relatively small around Γ point suggesting electron conduction. The spacial distribution of the partial charge densities calculated for HOMO and LUMO band agrees with the "stripes" observed by STM experiment with negative bias condition.Classical MD simulationsmixed-basisdensity functional theoryC_<60>Si(100) c(2×1) surfaceTersoff potential
東北大学の論文
1994-03-25