A close look at the motion of C60 on gold

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 different temperatures using classical molecular dynamics methods. Specifying the regime of the motion at different temperatures is one of main goals of this paper. We have found that the rotational motion of C₆₀ molecule on the gold substrate, was easier than its sliding (translational) motion. Also, the regime of motion of fullerene depended on temperature. The results demonstrate that three different regimes of motion, dependent on temperature, could be observed: rare jumps to adjacent cells, frequent jumps, and continuous motion. Employing the results of this paper not only helps to understand the C₆₀ motion on the gold surface but also provides an appropriate tool for realizing motion of the thermally-driven fullerene-based nanocars.