Development of a ReaxFF reactive force field for Si/Ge/H systems and application to atomic hydrogen bombardment of Si, Ge, and SiGe (100) surfaces
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Adri C. T. van Duin,†,| Siddharth Dasgupta,‡ Francois Lorant,§ and William A. Goddard III*,‡ Department of Fossil Fuels and EnVironmental Geochemistry, Drummond Building, UniVersity of Newcastle, Newcastle upon Tyne NE1 7RU, United Kingdom, Materials and Process Simulation Center, Beckman Institute (139-74), DiVision of Chemistry and Chemical Engineering, California Institute of Technology, Pas...
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Dynamics of the dissociation of hydrogen on stepped platinum surfaces using the ReaxFF reactive force field.
The dissociation of hydrogen on eight platinum surfaces, Pt(111), Pt(100), Pt(110), Pt(211), Pt(311), Pt(331), Pt(332), and Pt(533), has been studied using molecular dynamics and the reactive force field, ReaxFF. The force field, which includes the degrees of freedom of the atoms in the platinum substrate, was used unmodified with potential parameters determined from previous calculations perfo...
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ژورنال
عنوان ژورنال: Surface Science
سال: 2016
ISSN: 0039-6028
DOI: 10.1016/j.susc.2015.08.019