Development of a ReaxFF Force Field for Cu/S/C/H and Reactive MD Simulations of Methyl Thiolate Decomposition on Cu (100)

It has been shown that the rate of decomposition of methyl thiolate species on copper is accelerated by sliding on a methyl thiolate covered surface in ultrahigh vacuum at room temperature. The reaction produces small gas-phase hydrocarbons and deposits sulfur on the surface. Here, a new ReaxFF pote... View More