论文标题
了解铝表面上$ C_ {60} $的不同类型的滚动运动
Understanding of different types of rolling motion of $C_{60}$ on aluminium surface
论文作者
论文摘要
$ C_ {60} $分子化学吸附在铝表面上，表现出滚动运动甚至在表面上移动吗？在这里，我们提出了计算结果，这表明$ c_ {60} $可以利用自己的滚动运动在该表面上移动。这种滚动动议涉及破坏和制造几个$ al-c $债券。我们已经分析了三种可能的机制，在一个过程中，只有六边形环的碳原子参与了过程，在另一种情况下，五角形环的碳原子参与了该过程，而在最后一个情况下，六边形和五边形环的碳原子都参与了该过程。我们发现，涉及滚动运动的激活能量仅为$ 1.69 $ kcal mol $^{ - 1} $，只有五角形戒指为$ 5.97 $ kcal mol $ $^{ - 1} $，六边形和五边形环为$ 121.38 $ kcal mol $ kcal mol $ $ $ $^{ - 1} $ 1}。使用经典版本的过渡状态理论估算费率常数用于涉及滚动运动的经典版本，只有六边形的环为$ 3.45 \ times 10^{13} sec^{ - 1} $，只有五角形为$ 17.01 \ times 10^{ - 79}} sec^{ - 1} $ and time and time and time and time and time and time and pertegogon and $ 28.2 sec^{ - 1} $。
Can a $C_{60}$ molecule chemisorbed on an aluminium surface, exhibit rolling motion and even move on the surface? Here we presents the results of our calculation which shows that $C_{60}$ can move on that surface utilizing its own rolling motion. This rolling motion involves breaking and making of several $Al-C$ bonds. We have analyzed three possible mechanisms, in one, only carbon atoms of hexagonal rings are involved in the process, in another case only carbon atoms of pentagonal rings are involved in the process and in the last case carbon atoms of both the hexagonal and pentagonal rings are involved in the process. We found that the activation energy for rolling motion involving, only hexagonal rings is $1.69$ kcal mol$^{-1}$, only pentagonal rings is $5.97$ kcal mol$^{-1}$ and both hexagonal and pentagonal rings is $121.38$ kcal mol$^{-1}$. Rate constants are estimated using classical version of transition state theory for rolling motion involving, only hexagonal rings is $3.45 \times 10^{13} sec^{-1}$, only pentagonal rings is $17.01 \times 10^{-79} sec^{-1}$ and both hexagonal and pentagonal rings is $28.92 \times 10^{2} sec^{-1}$.
