The new potential model of interlayer intermolecular interaction was proposed to represent“ABAB”stacking of graphite.The bombardment of hydrogen atoms on the graphite surface was investigated using molecular dynamic...The new potential model of interlayer intermolecular interaction was proposed to represent“ABAB”stacking of graphite.The bombardment of hydrogen atoms on the graphite surface was investigated using molecular dynamics simulation.Before the first graphene fromthe surface side was broken,the hydrogen atoms caused the following processes.In the case of the incident energy of 5 eV,many hydrogen atoms were adsorbed on the front of the first graphite.In the case of the incident energy of 15 eV,almost all hydrogen atoms were reflected by the first graphene.In the case of the incident energy of 30 eV,the hydrogen atoms were adsorbed between the first and second graphenes.The radial distribution function and the animation of the MD simulation demonstrated that the graphenes were peeled off one by one,which is called graphite peeling.One C2H2 was generated in such chemical sputtering.But the other yieldedmolecules often had chain structures terminated by the hydrogen atoms.The erosion yield increased linearly with time.展开更多
基金This work was supported in part by a Grand-in Aid for Ex-ploratory Research(C),2007,No.17540384 from the Ministry of Education,Culture,Sports,Science and TechnologyThis work was also supported by National Institutes of Natural Sciences undertaking for Forming Bases for Interdisciplinary and Interna-tional Research through Cooperation Across Fields of Study,and Collaborative Research Programs(No.NIFS06KDAT012,No.NIFS06KTAT029,No.NIFS07USNN002 and No.NIFS07KEIN0091).
文摘The new potential model of interlayer intermolecular interaction was proposed to represent“ABAB”stacking of graphite.The bombardment of hydrogen atoms on the graphite surface was investigated using molecular dynamics simulation.Before the first graphene fromthe surface side was broken,the hydrogen atoms caused the following processes.In the case of the incident energy of 5 eV,many hydrogen atoms were adsorbed on the front of the first graphite.In the case of the incident energy of 15 eV,almost all hydrogen atoms were reflected by the first graphene.In the case of the incident energy of 30 eV,the hydrogen atoms were adsorbed between the first and second graphenes.The radial distribution function and the animation of the MD simulation demonstrated that the graphenes were peeled off one by one,which is called graphite peeling.One C2H2 was generated in such chemical sputtering.But the other yieldedmolecules often had chain structures terminated by the hydrogen atoms.The erosion yield increased linearly with time.
