第一原理計算によるSiH_4分子間ポテンシャルの構築と輸送係数への影響(J11-4 量子・分子熱流体工学(4),J11 量子・分子熱流体工学)

概要

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According to the recent development of the ab initio calculation method, the various macro-scale phenomena can be obtained from micro-scale mechanics, such as the electronic states. In this study, we constructed the new pair potential model of SiH_4 (silane) molecules that is one of the most popular species in semiconductor manufacturing processes. But only the limited transport properties are obtained by experiments because of its explosive nature. In this study, potential parameters of Si-Si, Si-H and H-H interaction for rigid silane molecules were obtained by molecular orbital calculations. And the various transport phenomena were calculated from molecular dynamics simulation with the new potential model.
一般社団法人日本機械学会の論文
2004-09-04