The Chemisorptions Mechanism Study of Methyl on Different Bonds in Porous Silicon

The absorbing kinetic process of methyl on Si (111) surface was comprehensively studied using the method of quantum mechanics. We optimized the model structures of radical CH3+, Si (111), and CH3+ on Si (111) to obtain a rational convergence for the present calculations. The electron density difference and density of states of each model were calculated by CASTEP. The electron density difference of CH3+ on Si (111) reveals that the charge transfer factor is difference for different absorption positions, which indicates that the bond strength difference. The density of state of model exhibits that the electronic peaks move to the low energy direction. However, the absorption on B (-8.57, -2.19, 0.91) position shows a higher electron shift which evidences that it is the appreciating absorption position.