Study On Low-Energy C₃₆ Cluster Nano-Structured Films Deposition Mechanism On Diamond Surface

Since C₆₀ fullerene was discovered in 1985, the first time people recognized the third molecular constitution of carbon besides graphite and diamond. More and more variant fullerenes had been discovered at subsequent researches. In 1998, Zettl group of California University has composed solid state C36 crystals by arc cathode, because of its excellent mechanical, electric and optical properties, it has become an advancing subject in nanophase materials research field. Because of this small fullerene's many joint pentagon configurations, C36 molecular has extreme high curvature, so, it exhibit more particular qualities compare with C60. Especially low-energy-cluster-beam-deposition has become one of the promising methods of assembling nano-structured materials. Low-energy-cluster-beam-deposition is a hard complicated process, it is not only affected by substrate and deposition of cluster, but also are nearly with atomic interaction of surface and crystal or system's thermodynamics and collided-dynamics competition. Because the collision dynamics is hard to be observed experimentally, the study of fullerene-surface interaction at atomic level is highly desirable both for a microcosmic mechanism understanding of the interaction process and the application in synthesizing fullerene-thin-films, and explore experimental condition affect structure of nano-structured films.In this thesis, molecular dynamics simulations based on the Brenner-LJ joint potential were performed to study the interaction of atoms. At first, the basic concept and theory about molecular dynamics are introduced. The choosing potential of atoms, algorithm of motion equations and boundary condition and initial condition are especially studied. On these foundations, models of C36 deposited on diamond surface simulation experiment are established and Brenner-LJ joint potential is detailed deduced which is used to describe the interactions of C atoms. The related simulation programs are established.We researched single C36 molecule deposition on diamond (100) surface with impacting point, impacting energy, impacting angle and impacting posture, found the energy window of depositing is 30～70eV,and the initial state ,which got the best deposit result, is impacting at 0～20°,30～60eV. Then we studied...