C119 酸素分子の銀表面衝突過程に対する酸素分子の初期量子状態の影響(新技術フォーラム-1 : 熱工学における量子力学)

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In the processes of nanotechnology or surface deoxidization by flame treatment, it is necessary to establish a fundamental method for controlling heat transfer and chemical reaction on surfaces in molecular scales. In the present study, we discussed the possibility of controlling reaction probability and energy transfer in molecular scales by laser excitation of molecular quantum states. In order to investigate effects of internal motion of oxygen molecules on reaction probability and energy transfer to metallic surface, we carried out a classical molecular dynamics simulation by using LEPS potential energy surface between an oxygen molecule and Ag surface. Reaction probability of oxygen molecules much depends on internal molecular motion, such as vibrational temperature and rotational temperature of oxygen molecules. With the increase of initial translational energy and vibrational temperature of an oxygen molecule, the probability of dissociative adsorption increases. With the increase of initial rotation temperature, the dissociative probability decreases substantially.
2001-11-03