A perturbation theory study of H2 on LiF(001)

A Monte Carlo simulation study of H2 layers on NaCl(001)

“…The values of these parameters are taken from Ref. [8]. Monte Carlo simulations show that, at one monolayer coverage, H 2 molecules adsorbed on a NaCl(0 0 1) surface occupy all Na + sites and form a commensurate c(2 Â 2) structure.…”

“…The repulsion-dispersion parameters of an H atom interacting with the substrate ions were developed using the same methods as applied in Ref. [8], and are presented in Table 1.…”

“…[8], the rotational state wave functions and energies of the rotational states were estimated using timeindependent perturbation theory to the first order correction using the following formula:…”

Monte Carlo Simulations of Adsorbed Molecules on Ionic Surfaces

“…To study the physical properties of a system with a large number of atoms or molecules interacting with each other, MC methods can be readily applied whereby possible configurations of the system can be sampled according to their Boltzmann probability distribution via the use of random numbers [1] [3] [11] [12]. Metropolis Monte Carlo simulations have been performed to study the structures and phase transitions of adsorbed molecules on solid surfaces such as HBr/LiF(001) [13], CO 2 /NaCl [14], CO/NaCl [15] , CO/LiF [16], CO/MgO [17], N 2 /NaCl [18], N 2 /LiF [19], H 2 /NaCl [20], D 2 /MgO [21], H 2 /LiF [22,23]. They have also been used to study critical phenomena near their transition temperatures for many models such as the Ising, XY, and Heisenberg models [12].…”

“…A Monte Carlo simulation is used to study the H 2 and D 2 molecules adsorbed on a NaCl(001), LiF(001) and MgO(001) surfaces [20][21][22][23]. In the case of H 2 on NaCl(001), (Fig.…”