Molecular dynamics simulations of CFx (x = 2, 3) molecules at Si3N4 and SiO2 surfaces期刊界 All Journals 搜尽天下杂志传播学术成果专业期刊搜索期刊信息化学术搜索

Molecular dynamics simulations of CF_x (x = 2, 3) molecules at Si₃N₄ and SiO₂ surfaces

Authors:	Christof Kö hler^{,Thomas Frauenheim}

Affiliation:	Universität Paderborn, Fakultät für Naturwissenschaften, Department Physik, 33095 Paderborn, Germany

Abstract:	Molecular dynamics simulations of the interaction between CF_x (x = 2, 3) molecules and crystalline as well as amorphous Si₃N₄ and SiO₂ surfaces using a density-functional based method are reported. The binding energies of various configurations at the crystalline surfaces were calculated. The effect of hydrogen substitution was studied.

Keywords:	Molecular dynamics Surface chemical reactions Halogens
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