Molecular Dynamics Simulation Of C₂ Adsorption On Diamond (111) Surface And Diamond-like Carbon Ion Beam Assisted Deposition

The growth mechanism and synthesis methods of diamond like carbon(DLC) films have attracted much attention in the fields of physics and materials science,due to their unique physical and chemical properties and potential applications.DLC films have been synthesized by using ion-beam assisted deposition method through experiments.However, the synthesis of DLC films is a complicated process.The growth mechanism of films have not yet a complete understanding.Changing in substrate have a signficant impact on structural characteristics of diamond-like carbon film.The microscopic process is difficult to observe experimentally.Therefore,it is important to explore the growth mechanism at atomic scale and the appropriate experimental parameters,which favor the growth of DLC films.This paper was based on the method of the Molecular dynamics simulations.Brenner (#2) potential,Tersoff potential and ZBL(Ziegler,Biersack and Littmark) pair potential were used to describe the interactions between different kinds of atoms.In this paper,we first investigated the chemisorption of small molecules,C₂,deposition on the diamond (001)-(2×1) surface by molecular dynamics(MD) simulation.Secondly,we mimicked the film growth on silicon(111) surfaces via Ar assisted deposition.Our main results can be summarized as the following:(1) In this paper,using the method of molecular dynamics simulation of atomic levels of(different incident energy) C₂ elements in the diamond(111) surface adsorption. Different chemisorption configurations are observed.The deposition of C₂ atom with the surface atom have been observed during the bonding collision.The influence of different sits and the impact energy on the structure character of the deposited clusters is mainly addressed.The results show that the collision processes were different environments,however, the increase of incident energy of the clusters was apt to bond forming.this way,we simulated deposition process on atomics scale.(2) In this article,Molecular dynamics(MD) was used to study the growth process of diamond-like carbon(DLC) films.synthesized via ion-beam-assisted deposition(IBAD) on Silicon(111) surface.The C₂ molecules and Ar ions were selected as deposition and assistance,projectiles,respectively.The study foCused on the average density and SP³ hybridization fraction under different incidence energy of C₂ molecules and Ar ions and different the assistance/deposition atomic ratio(Ar/C),and make comparison with Silicon(001)-(2×1) surface.The results showed that the transfer of energy and kinetic energy due to Ar impacting,strongly enhanced the activity and mobility of deposited carbon atoms,increased SP³ bonds in the synthesized films and the density of the films,the number of mixed layers were increasedsignificantly,which yielded better adhesion.