Bakhtiari Mohammad Ali, Fathi Mohammad, Abdolmohammadi Fatemeh, Hoseinian Seyed Mohammad Ali, Sepahi Siavash, Hooshyar Pooya, Ahmadian Mohammad Taghi, Assempour Ahmad
School of Mechanical Engineering, Sharif University of Technology, Azadi Ave., Tehran, Iran.
Department of Chemistry, K.N. Toosi University of Technology, Tehran, Iran.
Sci Rep. 2024 Aug 6;14(1):18220. doi: 10.1038/s41598-024-69359-7.
In the present study, the regime of motion of fullerene molecules on graphene substrate in a specific temperature range is investigated. The potential energy of fullerene molecules is analyzed using classical molecular dynamics methods. Fullerene molecules C36, C50, C60, C76, C80, and C90 are selected due to spherical shapes of different sizes and good motion performance in previous studies. Analysis of the motion regime at different temperatures is one of the main objectives of this study. To achieve this aim, the translational and rotational movements of fullerene molecules are studied independently. In the first step of the investigation, Lennard-Jone's potential energy of fullerene molecules is calculated. Subsequently, the motion regime of different fullerenes is classified based on their displacement and diffusion coefficient. Findings indicate C60 is not appropriate in all conditions. However, C90 and C76 molecules are found to be appropriate candidates in most cases in different conditions. As far as a straight-line movement is considered, the deviation of fullerene molecules is compared by their angular velocities. Although C60 has a lower angular velocity due to its symmetrical shape, it may not move well due to its low diffusion coefficient. Overall, our study helps to understand the performance of different fullerene molecules on graphene substrate and find their possible applications, especially as wheels in nanomachine or nanocarrier structures.
在本研究中，研究了富勒烯分子在特定温度范围内于石墨烯基底上的运动状态。使用经典分子动力学方法分析富勒烯分子的势能。由于不同尺寸的球形形状以及在先前研究中的良好运动性能，选择了富勒烯分子C36、C50、C60、C76、C80和C90。分析不同温度下的运动状态是本研究的主要目标之一。为实现这一目标，分别研究了富勒烯分子的平移和旋转运动。在研究的第一步，计算富勒烯分子的伦纳德 - 琼斯势能。随后，根据不同富勒烯的位移和扩散系数对其运动状态进行分类。研究结果表明，C60在所有条件下都不合适。然而，发现C90和C76分子在不同条件下的大多数情况下都是合适的候选者。就直线运动而言，通过富勒烯分子的角速度比较其偏差。尽管C60由于其对称形状而具有较低的角速度，但由于其低扩散系数，它可能运动不佳。总体而言，我们的研究有助于了解不同富勒烯分子在石墨烯基底上的性能，并找到它们可能的应用，特别是作为纳米机器或纳米载体结构中的轮子。
