Structural and thermodynamic evolution of rutile and amorphous TiO₂- nano-lamellae in the range from 0 to 4THz in polar and apolar environments: A Classical simulation

Eduardo Patricio Estévez Ruiz¹, Joaquín Cayetano López Lago¹, Saravana Prakash Thirumuruganandham <sup>2

1</sup>Grupo de Polímeros, Departamento de Física y Ciencias de la Tierra, Escuela Universitaria Politécnica, Universidade da Coruña, 15471 Ferrol, Spain.

² Centro de Investigación de Ciencias Humanas y de la Educación (CICHE), Universidad Indoamérica, Ambato 180103, Ecuador

Electrochemistry, heterogeneous catalysis, corrosion, and environmental engineering are just a few of the research areas that are intensively studying the nanostructure and molecular motions of water adsorbates on materials. We have studied the adsorption of apolar H₂ and polar H₂O on rutile and amorphous metal oxide laminates of TiO₂ at low and high temperatures. We have studied in detail the wetting behaviour of oxide surfaces using 4 different Wáter models. The phonon modes of organic/inorganic systems fall in the THz region of the spectrum. Considering the phonon density of the oxide we are interested in, the behaviour of the surface phonons and the adsorbate-surface interaction is studied when the thickness of the lamellae is changed at a temperature from 300 K to 800 K, revealing the non-covalent interactions associated with frequencies below 4THz, all these calculations are realised by the LAMMPS molecular dynamics package.