Статья

ReaxFF<sub>SiO</sub> Reactive Force Field for Silicon and Silicon Oxide Systems

Adri C. T. van DuinDepartment of Fossil Fuels and Environmental Geochemistry, Drummond Building, University of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, and Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125Alejandro StrachanDepartment of Fossil Fuels and Environmental Geochemistry, Drummond Building, University of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, and Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125Shannon F. StewmanDepartment of Fossil Fuels and Environmental Geochemistry, Drummond Building, University of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, and Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125Qingsong ZhangDepartment of Fossil Fuels and Environmental Geochemistry, Drummond Building, University of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, and Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125Xin XuDepartment of Fossil Fuels and Environmental Geochemistry, Drummond Building, University of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, and Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125William A. GoddardDepartment of Fossil Fuels and Environmental Geochemistry, Drummond Building, University of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, and Materials and Process Simulation Center, Beckman Institute (139-74), Division of Chemistry and Chemical Engineering, California Institute of Technology, Pasadena, California 91125

2003en

ABI

Аннотация

To predict the structures, properties, and chemistry of materials involving silicon and silicon oxides; interfaces between these materials; and hydrolysis of such systems, we have developed the ReaxFFSiO, reactive force field. The parameters for this force field were obtained from fitting to the results of quantum chemical (QC) calculations on the structures and energy barriers for a number of silicon oxide clusters and on the equations of state for condensed phases of Si and SiO2 from QC. We expect that ReaxFFSiO will allow accurate dynamical simulations of bond breaking processes in large silicon and silicon oxide systems. ReaxFFSiO is based closely on the potential functions of the ReaxFFCH reactive force field for hydrocarbons, so that it should also be useful for describing reactions of organics with Si and SiO2 systems.

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Идентификаторы

DOI: 10.1021/jp0276303

Цитирования и источники

Цитирований: 2Использованных источников: 0

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