struct forcefields::zhu_philpott_parameters::Iceland

Iceland parameterisation. In this parameterisation, the Lennard-Jones interactions between platinum and water have been weakened to match the binding energy found by DFT calculation which is 0.3 eV for one molecule on a (100) surface.

#include <zhu_philpott_parameters.hpp>
 
struct Iceland {
    // fields
 
    static double const sigmaO_ = 2.86;
    static double const epsilonO_ = 0.0023734176137013181;
    static double const sigmaH_ = 2.56;
    static double const epsilonH_ = 0.00087578073518673099;
    static double const C10_O_ = 1.28;
    static double const C10_H_ = 1.2;
    static double const alpha_ = 0.8;
    static double const sigmaHPt_ = 2.730249677569295;
    static double const sigmaOPt_ = 2.7735458150747108;
    static double const epsilonHPt_ = 0.0097305875238262573;
    static double const epsilonOPt_ = 0.020323980763749295;
};