Abstract
The diamond film has been drawn attention for the electronic devices used in higher temperature or the coating of cutting bytes used for the super hard aluminum because high quality diamond film has recently been able to be synthesized cheaply from the gas phase, using the CVD (Chemical Vapor Deposition) method. Diamond thin film has been confirmed to be connected to the substrate at the place around the nuclei grown at the beginning of deposition. In this paper, in order to solve fundamental process of the nucleation of the diamond based on quantum mechanics, ab-initio molecular dynamics simulation of the nucleation of the diamond on the silicon substrate is conducted. Only one carbon atom is used for the simulation aiming to show the fundamental process of the nucleation. A model that consists of a silicon substrate and a carbon atom is provided. The Car-Parrinello method is used for ab-initio molecular dynamics calculation. The action of the carbon atom on and in the silicon substrate in the simulation, and the situation of the combination between the silicon atoms in the substrate and the carbon atom are shown.
