C_(60)-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 C 60 ON GRAPHITE SURFACE: A COMPARISON BETWEEN TWO INTERACTION MODELS

作　　者：满振勇[1,2] 潘正瑛[1,2] 

机构地区：[1]复旦大学物理二系 [2]中国科学院上海冶金研究所离子束开放实验室

出　　处：《功能材料与器件学报》1997年第1期29-34,共6页Journal of Functional Materials and Devices

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。Molecular dynamics simulations have been performed for the collision of C 60 with a graphite (0001) surface utilizing two kinds of interaction models At the impact energy of 90eV and 150eV, the C 60 defroms severely and then returns to its sphere-like shape and rebounds without dissociation The extremely stability and inelastic property of C 60 molecules during the surface scattering have been reproduced In addition, the calculated final center-of-mass kinetic energies of the rebounding C 60 in both models are in good agreement with experimental results

关 键 词：C60 石墨 分子动力学 碰撞 计算机模拟 

分 类 号：O613.71[理学—无机化学]