在本研究中,研究了富勒烯分子在石墨烯基底上在特定温度范围内的运动规律。使用经典的分子动力学方法分析了富勒烯分子的势能。富勒烯分子C36,C50,C60,C76,C80和C90的选择是由于不同尺寸的球形形状和先前研究中良好的运动性能。分析不同温度下的运动状态是本研究的主要目标之一。为了实现这一目标,独立研究了富勒烯分子的平移和旋转运动。在调查的第一步,计算了富勒烯分子的Lennard-Jone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不适用于所有条件。然而,发现C90和C76分子在大多数情况下在不同条件下是合适的候选物。就直线运动而言,富勒烯分子的偏差通过它们的角速度进行比较。尽管C60由于其对称形状而具有较低的角速度,由于扩散系数低,它可能无法很好地移动。总的来说,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,并发现其可能的应用,尤其是作为纳米机器或纳米载体结构中的轮子。
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.