The monolayer and multilayer structure of CO2/NaCl(001)

Abstract

Articles you may be interested inThe monolayer structure of CO 2 adsorbed on the NaCl(100) single crystal surface: A tensor low-energy electron diffraction analysis A molecular dynamics study of the CO 2 /NaCl (001) system Experimental and theoretical studies of the monolayer structure of OCS adsorbed on NaCl(001): Coexistence of orientationally inequivalent phases A simulation of the phase transition in monolayer CO/NaCl (001)

Photoinitiated Reaction Dynamics between Aligned Adsorbates on Solid Surfaces: A Theoretical Exploration of the H + CO2System on LiF(001)

“…Theoretical models have been developed for the system. 38,41,42 To our best knowledge, neither experimental nor theoretical data, other than the calculation of dispersion and repulsion coefficients, 43 are known for the structure of CO 2 on LiF. We expect the adsorption geometry to be similar to that on NaCl.…”

“…At low coverage the CO 2 molecule is thought to adsorb parallel to the surface midway between adjacent cations with the oxygen atoms directed toward the cations. Theoretical models have been developed for the system. ,, To our best knowledge, neither experimental nor theoretical data, other than the calculation of dispersion and repulsion coefficients, are known for the structure of CO 2 on LiF. We expect the adsorption geometry to be similar to that on NaCl.…”

Two-dimensional dry ices with rich polymorphic and polyamorphic phase behavior

“…Experimental evidence of 2D solid phases of CO 2 has been shown through adsorption of CO 2 on surface (34)(35)(36)(37)(38)(39). For example, CO 2 adsorbed on NaCl (001) surface can form ML herringbone structure where all CO 2 molecules are tilted against the surface (35,36,38).…”

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].…”