## 1 Introduction  
Atomic Layer Deposition (ALD) is a technique in which precursor vapors are alternatively pulsed onto a substrate's surface, with an inert gas purge cycle in between. The surface reactions in ALD are complementary and self-limiting, allowing for material deposition through highly uniform and conformal development with atomic-level thickness control [1, 2, 3, 4]. Classical molecular dynamics, which employs predetermined potentials and force fields based on empirical data or independent electronic structure computations, has long been recognized as a valuable method for studying a wide range of complex condensed matter systems, including biomolecular assemblies. In molecular dynamics, the typical approach is to calculate these potentials ahead of time. The entire interaction is typically broken down into two-body and many-body contributions, long-range and short-range terms, electrostatic and non-electrostatic interactions, all of which must be represented by appropriate functional forms [5, 6, 7]. There is an all-atom simulation of the ALD process that provides an atomic-level understanding of the ALD process. The algorithm in Figure 1 describes the deposition of consecutive precursor pulses in a physically reasonable manner. The simulation algorithm starts with a hydroxylated surface and looks for -OH groups on the surface, which are the active sites. After that, an accessible -OH is chosen at random for the ALD product deposition [8]. [PERSON] et al. [8] proposed a different technique based on classical MD. Due to the limited simulation durations for complex systems, MD alone cannot represent the whole ALD cycles. [PERSON] et al. overcame this timescale limitation by linking the MD with a set of deposition criteria [9]. Deposition rules can be considered a function that considers an uncoated surface as input and a roughly coated surface as output. MD relaxation steps correct these approximations, resulting in a realistic surface structure fed into the next cycle's deposition rules [9]. The sticking coefficient (SC) is defined as the reaction probability, or the reactivity of a single precursor molecule with a reactive site on the surface. The SC is an intriguing metric since it may compare the efficiency of different ALD precursors and reactors [10]. Although the SC idea is extensively utilized, absolute quantities are rare in the literature [11]. The amount of time it takes to feed a saturated monolayer of precursor molecules is determined by the SC and the concentration of the precursor molecules. In general, feeding time increases as SC decreases [11]. [PERSON] et al. [11] used the premise that desorption of chemisorbed precursor molecules is negligibly slow in ALD. The probability of adsorption of a single precursor molecule by a microscopic planar substrate can be calculated using [PERSON]'s theory (Surface chemistry [12]) of surface coverage [13; 14]. The molecular symmetry of precursor molecules is an intriguing characteristic. Molecules with the same type of ligand have more symmetry than those with different types of ligands. If the SC of a single precursor molecule is dictated by the orientation of the precursor molecule during its interaction with the free reactive site, its value can be calculated from numerous surface interactions that are governed by the precursor molecule's symmetry. A large SC is caused by a high molecular symmetry, whereas a low molecular symmetry causes a small SC [13]. The initial sticking coefficient determines the maximum pumping speed per unit area that a given film can produce. The sorption capacity determines the time interval during which the film pumps at a given partial pressure. As a result, reliable estimations of such films' time-dependent pumping and interaction features are required [15]. The sticking coefficient (SC) is essential for optimizing the ALD process in high topographical structures. It describes the probability of a precursor adsorbed at the device's surface when it collides [16]. The work of [PERSON] et al.