Eunja Kim et al 1994 J. Phys.: Condens. Matter 6 9561 doi:10.1088/0953-8984/6/45/007
Eunja Kim, Young Hee Lee and Jae Man Lee
Show affiliationsWe present a novel empirical tight-binding model of the hydrogen-silicon system suitable for realistic molecular-dynamics simulations. The hydrogen-silicon and hydrogen-hydrogen interactions are constructed to reproduce the electronic levels and vibrational frequencies of silane (SiH4) and hydrogen molecules, respectively. The potential functions are rescaled with an exponential factor in addition to the simple inverse square law. This smooths the potential change at some appropriate cut-off distances, which is a prerequisite condition in realistic molecular-dynamics simulations. The application of this model to other molecules and surfaces yields excellent agreement with the experimental results, proving the good transferability of our model.
71.15.Pd Molecular dynamics calculations (Car-Parrinello) and other numerical simulations
Issue 45 (7 November 1994)
Eunja Kim et al 1994 J. Phys.: Condens. Matter 6 9561
Woo-Gwang Jung et al 2006 Nanotechnology 17 54
Eunja Kim et al 1992 J. Phys.: Condens. Matter 4 6443
John D Boice Jr et al 2008 J. Radiol. Prot. 28 303
I Takahashi et al 1993 J. Phys.: Condens. Matter 5 6525
John D Boice Jr et al 2007 J. Radiol. Prot. 27 299
Sudheer S Sridharamurthy et al 2007 Meas. Sci. Technol. 18 201
P R Williams et al 1998 Meas. Sci. Technol. 9 976
A Whitaker 2004 J. Phys. A: Math. Gen. 37 3073
A B Murphy 2004 J. Phys. D: Appl. Phys. 37 2841