Atomistic Simulation of Ti2C MXene Decoration with Ag Nanoparticles

Abstract

We report the numerical scheme that was developed within the framework of classical molecular dynamics methods for atomistic simulation of the deposition of Ag atoms onto the surface of two-dimensional (2D) titanium carbide Ti2C (MXene) and the growth of silver nanoparticles (NP). Developed model adopts hybrid interatomic potential, where interactions between metal atoms and between metal-carbon are described within different methods. Proposed model can be used to study similar systems consisting of other metals, as well as two-dimensional carbides Ti(n + 1)Cn with n  2 and 3. Experiments on simulation of the deposition of silver atoms onto the surface of two-dimensional titanium carbide Ti2C with three different values of the growth surface area were performed. To investigate the peculiarities of nanoparticle formation and growth processes, two types of interaction between Ti2C and Ag atoms with the metallic-type bonding and Van der Waals forces were considered. Considered cases simulate deposition onto hydrophilic and hydrophobic surfaces, respectively. It is shown that in case of hydrophilic-type of interaction Ag thin film growth on the substrate, while in case of hydrophobic surface, separate nanoparticles are formed. A modeled sample of the system with a silver nanoparticle formed on the surface of two-dimensional titanium carbide was obtained, and forces of interaction between the Ti2C surface and NPs were calculated. In addition to the stationary case, the MXene-NP interaction was also considered under external loading. The friction forces between the nanoparticle and Ti2C were calculated at three different magnitudes of the external load. It is shown that translational movement of the nanoparticle on the MXene surface observed in the case with largest magnitude of external load.

Molecular Dynamics Study of Friction between Ag Nanoparticle and Two-Dimensional Titanium Carbide Ti2C (MXene)

“…Equations of motion were integrated using the velocity Verlet algorithm with a time step of dt = 0.2 fs. A description of the model for the interaction between Ag atoms and MXene, as well as other details of the simulation setup, can be found in [10].…”

“…We used the model sample of silver NP that was obtained by the deposition of Ag atoms onto the surface of Ti 2 C MXene. Details of simulations of the deposition process and a description of the nanoparticle formation can be found in [10]. The obtained silver NP was placed onto the surface of a large MXene nanosheet that was previously relaxed.…”

“…atoms onto the surface of Ti2C MXene. Details of simulations of the deposition pr and a description of the nanoparticle formation can be found in [10]. The obtained NP was placed onto the surface of a large MXene nanosheet that was previously rel In our experiments, we considered two separate cases with different constraints.…”

“…In another case, a atoms in the studied systems were allowed to move in any direction, with periodi free boundary conditions in the xy plane and z direction, respectively, as in the first The system temperature was maintained at 300 K by a Berendsen thermostat [40] in considered cases. It is worth mentioning that the preliminary study of the interactions between A noparticles and Ti2C MXene were also performed in [10]. However, the mentioned focuses on the deposition process and formation of Ag nanoparticles and nanoislan the surface of the Ti2C substrate as well as on measuring the adhesion forces betwee NP and substrate in the static case.…”

“…Besides technological nanodevices, understanding friction at an atomic scale is also important for the fabrication of various hybrid nanomaterials, especially for the decoration of two-dimensional (2D) crystals with nanoparticles (NPs) [9,10]. Such composites are created to improve the performance of 2D materials and for further use as components of nanoelectronics and various NEMS devices.…”