Sharif Digital Repository

Using molecular dynamics, the behavior of nanoparticles during manipulation process is investigated in this paper. The system consists of a tip, cluster and substrate. The focus of the present research is on ultra-fine metallic nanoclusters. The system of concern is made of different transition metals. Two criteria have been proposed for evaluation of success in a pushing process. Such criteria describe the intactness of nanoparticle/substrate pair. The effects of cluster material and manipulation speed on the success of the process are investigated by atomistic simulations. Such qualitative simulation studies can evaluate the level of success of manipulation regarding different working... 

One of the key factors in the assembly of nanoparticles and controlled construction of such systems is their positioning by a manipulation system. The response of clusters that are subjected to this process is of great importance. In this study, the behaviour of metallic nanoparticles during the manipulation process on an Au substrate is investigated using molecular dynamics. Two criteria are proposed for the evaluation of success in a pushing process regarding the intactness of a nanoparticle/substrate pair. The effects of cluster material, temperature and manipulation speed on the success of the process are investigated based on the simulation results  

In this paper we have studied the motion of a nanocar and nanotruck on gold substrate using the classical molecular dynamics method. Analyzing the motion regime of the nanocar at different temperatures is one of the main goals of this paper. In the past years, similar molecules such as Trimmer, Z-car and nanotruck have been simulated by Konyukhov and Akimov. To increase the modeling accuracy in this paper we have used classical molecular dynamics contrary to previous works which used a rigid body molecular dynamics method. The result of our simulations were compared qualitatively to the experimental tests performed by Zhang et al. [12]. There was a good agreement between the results achieved... 

We studied the mobility of p-carborane on a gold surface by analyzing the potential energy surfaces (PES) and simulating the motion of p-carborane using the classical molecular dynamics (MD) method. In the first section, we calculated the PES of p-carborane molecules on a gold surface during pure translation (sliding) and pure rotation independently and then employed this PES to predict the probable motion of p-carborane. These calculations were performed in several major orientations during sliding as well as different fixed positions during rotational movements to enable us to find the p-carborane motion threshold on a gold surface. In the second section, we use classical MD in isothermal... 

Using molecular dynamics, the behavior of nanoparticles during manipulation process is investigated in this paper. The system consists of a tip, cluster and substrate. The focus of the present research is on ultra-fine metallic nanoclusters. The system of concern is made of different transition metals. Two criteria have been proposed for evaluation of success in a pushing process. Such criteria describe the intactness of nanoparticle/substrate pair. The effects of cluster material and manipulation speed on the success of the process are investigated by atomistic simulations. Such qualitative simulation studies can evaluate the level of success of manipulation regarding different working... 

In this paper, we have studied the motion of buckminsterfullerene (C60) on a gold surface by analyzing its potential energy and using classical molecular dynamics method. The results can be employed to investigate the motion of C60-based nanocars which have been made in recent years. For this purpose, we have studied the translational and rotational motions of C60 molecule independently. First, we have calculated the potential energy of a C60 molecule on a gold surface in different orientations and positions and employed this data to predict fullerene motion by examining its potential energy. Then we have simulated the motion of C60 at... 

For many years, it has been a significant concern for nanoscience researchers to synthesize nanomachines with steerable motion. Despite the notable number of studies on the motion of nanocars on a surface, the motion characteristics of carbon nanotubes received less attention. Remarkable features such as symmetry, strength, and stiffness made carbon nanotubes (CNTs) a proper option as wheels in the nanocars. In this paper, for the first time, the motion of carbon nanotube on a gold substrate and its advantages over previous wheels such as fullerene and p-carborane are investigated. We demonstrate that contrary to the other wheels, CNT moves in a directed path, making them an ideal option as...