A Monte Carlo simulation study of Nitrogen on LiF(001)

Structure of helicoptering H2 molecules on MgO(001)

“…The methods and potentials used in this work are similar to those used in the simulations of phase transitions in the CO/NaCl and CO/ MgO systems [11,12], as well as the D 2 /MgO [6], H 2 /LiF [8], N 2 /LiF [14], H 2 /NaCl [9], and D 2 /LiF [7] systems. The main differences are twofold.…”

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].…”

“…The adsorption of N 2 on the LiF(0 0 1) surface is studied by canonical Monte Carlo (CMC) computer simulation [19]. As shown in Fig.…”