C_2H_2在金刚石(001)-(2×1)重构面上吸附的分子动力学模拟  

A MOLECULAR DYNAMICS STUDY OF THE CHEMISORPTION OF C 2H 2 ON THE DIAMOND(001) (2×1) SURFACE

作　　者：祝文军[1,2,3] 潘正瑛[1,2,3] 霍裕昆[1,2,3] 

机构地区：[1]复旦大学现代物理研究所基于加速器的原子物理和原子核物理开放研究实验室 [2]中国科学院上海冶金研究所离子束开放研究实验室 [3]大连理工大学三束材料改性国家重点实

出　　处：《物理学报》1998年第11期1928-1936,共9页Acta Physica Sinica

摘　　要：利用Ｂｒｅｎｎｅｒ半经验多体相互作用势和分子动力学模拟方法，研究了乙炔（Ｃ２Ｈ２）分子在金刚石（００１）（２×１）重构表面上的碰撞动力学过程与化学吸附构型的关系．观察到Ｃ２Ｈ２在金刚石表面的６种吸附结构．约９５％的吸附呈Ｃ２Ｈ２与表面形成两个σ单键的形式．讨论了轰击能量、入射位置及金刚石表面原子的空间位形对各种吸附构型形成的影响．还给出了化学吸附过程的分子快照。Abstract The chemisorption of acetylene molecules on a reconstructed diamond(001) (2×1) surface and the dynamic behavior of this reaction are studied by molecular dynamics simulation using many body interatomic Brenner(#2) potential.Six chemisorption configurations are observed.About 95% of the chemisorption events involve the formation of two C—C s bonds between the acetylene molecule and the diamond surface.The dependence of the adsorption configuration upon the binding energy,the incident energy and the position of the molecule,as well as the local spatial structure of the diamond surface are analyzed.In order to provide an intensive understanding of the chemisorption,snapshots of atomic position are provided.The energy exchange characteristics between the incident molecules and the surface are discussed.

关 键 词：吸附 金刚石 重构面 分子动力学模拟 乙炔分子 

分 类 号：TN304.18[电子电信—物理电子学]