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forcefields::zhu_philpott_parameters::Iceland Struct Reference

Iceland parameterisation. More...

#include <zhu_philpott_parameters.hpp>

Static Public Attributes

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

Detailed Description

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.

Definition at line 48 of file zhu_philpott_parameters.hpp.

Member Data Documentation

◆ alpha_

double const Iceland::alpha_ = 0.8
static

Definition at line 55 of file zhu_philpott_parameters.hpp.

◆ C10_H_

double const Iceland::C10_H_ = 1.2
static

Definition at line 54 of file zhu_philpott_parameters.hpp.

◆ C10_O_

double const Iceland::C10_O_ = 1.28
static

Definition at line 53 of file zhu_philpott_parameters.hpp.

◆ epsilonH_

double const Iceland::epsilonH_ = 0.00087578073518673099
static

Definition at line 52 of file zhu_philpott_parameters.hpp.

◆ epsilonHPt_

double const Iceland::epsilonHPt_ = 0.0097305875238262573
static

Definition at line 58 of file zhu_philpott_parameters.hpp.

◆ epsilonO_

double const Iceland::epsilonO_ = 0.0023734176137013181
static

Definition at line 50 of file zhu_philpott_parameters.hpp.

◆ epsilonOPt_

double const Iceland::epsilonOPt_ = 0.020323980763749295
static

Definition at line 59 of file zhu_philpott_parameters.hpp.

◆ sigmaH_

double const Iceland::sigmaH_ = 2.56
static

Definition at line 51 of file zhu_philpott_parameters.hpp.

◆ sigmaHPt_

double const Iceland::sigmaHPt_ = 2.730249677569295
static

Definition at line 56 of file zhu_philpott_parameters.hpp.

◆ sigmaO_

double const Iceland::sigmaO_ = 2.86
static

Definition at line 49 of file zhu_philpott_parameters.hpp.

◆ sigmaOPt_

double const Iceland::sigmaOPt_ = 2.7735458150747108
static

Definition at line 57 of file zhu_philpott_parameters.hpp.

The documentation for this struct was generated from the following files: