URL:http://link.aps.org/doi/10.1103/PhysRevB.19.6542 DOI:10.1103/PhysRevB.19.6542The adsorption of a single molecule of ethane, propane, and butane on a basal-plane surface of graphite is investigated using empirically derived carbon-hydrogen and carbon-carbon potentials. The principal motivation for this study is the calculation of a number of structural and dynamical properties which can be compared with neutron scattering experiments on monolayer paraffin films adsorbed on graphite. For each molecule the equilibrium orientation and position with respect to the surface and contours of minimum potential energy have been calculated. We find that these molecules prefer to align themselves with their carbon skeleton parallel to the graphite b...
URL:http://link.aps.org/doi/10.1103/PhysRevLett.75.3154 DOI:10.1103/PhysRevLett.75.3154Neutron diff...
Computer simulations of the structures and energies of benzene films on graphite at 298 K are report...
The dynamics of flexible chain molecules near a solid interface is of fundamental interest in polyme...
URL:http://link.aps.org/doi/10.1103/PhysRevLett.39.215 DOI:10.1103/PhysRevLett.39.215Inelastic and ...
The quadrupole moment of carbon atoms in the graphite layer has a surface mediation effect on the ad...
The interactions of polar molecules with various orientations on graphite surface are calculated emp...
URL:http://link.aps.org/doi/10.1103/PhysRevB.50.15287 DOI:10.1103/PhysRevB.50.15287The structure of ...
Interaction of hydrogen atoms with graphitic surfaces is currently subject of intense research activ...
15 pages, 3 figuresDetailed semi-empirical interaction potential calculations are performed to deter...
doi:10.1063/1.453011The collective vibrational excitations of two different crystalline monolayer ph...
We presented a detailed thermodynamic analysis of argon adsorption on a graphitized carbon black wit...
Computer simulations of the structure and energy of benzene layers adsorbed on graphite at 85 K are ...
doi:10.1063/1.448924Inelastic epithermal neutron scattering (IENS) has been used to investigate the ...
The gas phase adsorption of 118 organic molecules on graphite and graphene was studied by calculatin...
Exposed surfaces of two-dimensional (2D) materials are susceptible to the adsorption of various mole...
URL:http://link.aps.org/doi/10.1103/PhysRevLett.75.3154 DOI:10.1103/PhysRevLett.75.3154Neutron diff...
Computer simulations of the structures and energies of benzene films on graphite at 298 K are report...
The dynamics of flexible chain molecules near a solid interface is of fundamental interest in polyme...
URL:http://link.aps.org/doi/10.1103/PhysRevLett.39.215 DOI:10.1103/PhysRevLett.39.215Inelastic and ...
The quadrupole moment of carbon atoms in the graphite layer has a surface mediation effect on the ad...
The interactions of polar molecules with various orientations on graphite surface are calculated emp...
URL:http://link.aps.org/doi/10.1103/PhysRevB.50.15287 DOI:10.1103/PhysRevB.50.15287The structure of ...
Interaction of hydrogen atoms with graphitic surfaces is currently subject of intense research activ...
15 pages, 3 figuresDetailed semi-empirical interaction potential calculations are performed to deter...
doi:10.1063/1.453011The collective vibrational excitations of two different crystalline monolayer ph...
We presented a detailed thermodynamic analysis of argon adsorption on a graphitized carbon black wit...
Computer simulations of the structure and energy of benzene layers adsorbed on graphite at 85 K are ...
doi:10.1063/1.448924Inelastic epithermal neutron scattering (IENS) has been used to investigate the ...
The gas phase adsorption of 118 organic molecules on graphite and graphene was studied by calculatin...
Exposed surfaces of two-dimensional (2D) materials are susceptible to the adsorption of various mole...
URL:http://link.aps.org/doi/10.1103/PhysRevLett.75.3154 DOI:10.1103/PhysRevLett.75.3154Neutron diff...
Computer simulations of the structures and energies of benzene films on graphite at 298 K are report...
The dynamics of flexible chain molecules near a solid interface is of fundamental interest in polyme...