C60-石墨表面散射的计算机模拟研究: 两种相互作用模型的比较

COMPUTER SIMULATIONS OF THE SCATTERING OF C60 ON GRAPHITE SURFACE: A COMPARISON BETWEEN TWO INTERACTION MODELS

  • 摘要: 本文用分子动力学模拟方法在原子层次研究了低能C60在石墨(0001)表面的非弹性散射过程。C60的轰击能量为90和150eV。C原子间的相互作用由两种半经验多体势描述。本文的模拟计算观察到C60分子在石墨表面散射中先发生高度形变,然后在反弹过程中逐渐恢复到接近球形的结构。两种相互作用模型得到的模拟结果均证实了C60在表面散射中的高度稳定性及其非弹性特征。计算得到的C60反弹能与实验符合较好。

     

    Abstract: Molecular dynamics simulations have been performed for the collision of C60 with a graphite(0001)surface utilizing two kinds of interaction models. At the impact energy of 90eV and 150eV, the C60 defroms severely and then returns to its sphere-like shape and rebounds without dissociation. The extremely stability and inelastic property of C60 molecules during the surface scattering have been reproduced. In addition, the calculated final center-of-mass kinetic energies of the rebounding C60 in both models are in good agreement with experimental results.

     

/

返回文章
返回