Open AccessLATTICE MODEL OF ADSORPTION OF MULTISITE TRIANGLES WITH ATTRACTIVE VERTEXES: PARAMETRIZATION FOR 1, 3, 5-TRIS(PYRIDYL)BENZENE AND CU ON OXIDATED TITANIUM CARBIDE SURFACE
Author(s) -
O. S. Solovyeva,
В. А. Горбунов,
A. V. Myshlyavtsev
Publication year - 2020
Publication title -
prikladnaâ matematika i fundamentalʹnaâ informatika
Language(s) - English
Resource type - Journals
ISSN - 2311-4908
DOI - 10.25206/2311-4908-2020-7-4-4-11
Subject(s) - adsorption , benzene , metal , parametrization (atmospheric modeling) , lattice (music) , materials science , tris , carbide , titanium , phase diagram , chemistry , inorganic chemistry , phase (matter) , metallurgy , organic chemistry , physics , quantum mechanics , biochemistry , acoustics , radiative transfer
In this paper, a simple lattice model of the metal-organic adsorption layer of 1,3,5- tris(pyridyl)benzene and copper on the surface of Ti2CO2 was proposed. In this model, the selfassembly of the organometallic layer is considered as a one-component system that implicitly includes metal adatoms. The ground state phase diagram is calculated. A Monte Carlo simulation is performed using the Metropolis algorithm and the parallel temperature technique. The isotherm of the metal-organic is calculated at T = 300 K. All the results indicate the possibility of the formation of stable metal-organic phases on the Ti2CO2 surface.