Pamungkas, Mauludi Ariesto Kim, Byung-Hyun Lee, Kwang-Ryeol 2024-01-20T12:00:15Z 2024-01-20T12:00:15Z 2022-01-25 2013-08 0021-8979 https://pubs.kist.re.kr/handle/201004/127785 We have investigated the initial stage of oxidation of Si (001) surface by water (H2O) molecules using reactive molecular dynamics (MD) simulation at 300 K and 1200 K without any external constraint on the water molecules. Previously, reported water reaction behaviors on silicon surface by ab initio calculations or experimental observations were reproduced by the present MD simulation. The present simulation further revealed that the hydrogen atom in H2O is more attractive than oxygen atom in O-2 to bond with Si, such that it accelerates the dissociation process of H2O. It was also observed that the oxidation reaction was enhanced with increased number of the supplied water molecules. It was suggested that the repulsion between water molecules and their fragments facilitates the dissociation of both water molecules and hydroxyl decomposition on the Si surface. Therefore, the wet oxidation behavior appeared to have more temperature dependence even in the early stage of oxidation. (C) 2013 AIP Publishing LLC. English AMER INST PHYSICS Reactive molecular dynamic simulations of early stage of wet oxidation of Si (001) surface Article 10.1063/1.4818941 1 JOURNAL OF APPLIED PHYSICS, v.114, no.7 JOURNAL OF APPLIED PHYSICS 114 7 N scie scopus 000323510900015 2-s2.0-84883299796 Physics, Applied Physics Article WATER-ADSORPTION SILICON SI(100)-(2X1) INTERFACE DECOMPOSITION DISSOCIATION PATHWAYS