title: Trapping N5 rings and N3 chains on the outer surface of fullerene C60: a theoretical study.
abstract: The capture of N3-chains and N5-rings on the outer surface of C60 was studied using density functional calculations. For the neutral N5-ring, it was found that a N5-ring trapped by a C60 cage becomes more stable than an isolated N5-ring radical, and a C60-N5 compound with a C-N bond at an exohedral position of C60 is more stable than an isomer with the N5-ring encapsulated in C60. Such stability arises from the reduction in molecular strain energy, and charge transfer from C60 to N5. Dynamics calculations indicate that capture of the N5-ring on the outer surface of C60 is a barrierless process. Furthermore, the trapping sites of more N5-rings on the C60 were determined using condensed Fukui functions, where the N5-rings prefer to be trapped on the surface to form addition products across 6,6-junctions. Based on the optimized geometries of C60-(N5) n (n = 2, 6, 10), their chemical stabilities were found to be comparable with that of C60 in terms of the gap between the highest occupied molecular orbitals and the lowest unoccupied molecular orbitals. Similar phenomena were found for an N3-chain wrapped on the surface of C60. However, the results of the average adsorption energies show that C60 can capture N5-rings more effectively than N3-chains.
authors.affiliation: Material Simulation and Computing laboratory, Institute of Condensed Matter Physics, Hebei Normal University of Science and Technology, Qinhuangdao, 066000, People's Republic of China.|State Key Laboratory of Explosion Science and Technology, School of Mechatronical Engineering, School of Chemistry, Beijing Institute of Technology, Beijing, 100081, People's Republic of China.
authors.forename: Yanhong
authors.initials: Y
authors.lastname: Liang
authors.affiliation: State Key Laboratory of Explosion Science and Technology, School of Mechatronical Engineering, School of Chemistry, Beijing Institute of Technology, Beijing, 100081, People's Republic of China.
authors.forename: Xiaozhen
authors.initials: X
authors.lastname: Gao
authors.affiliation: State Key Laboratory of Explosion Science and Technology, School of Mechatronical Engineering, School of Chemistry, Beijing Institute of Technology, Beijing, 100081, People's Republic of China. leen04@163.com.
authors.forename: Nan
authors.initials: N
authors.lastname: Li
authors.affiliation: State Key Laboratory of Explosion Science and Technology, School of Mechatronical Engineering, School of Chemistry, Beijing Institute of Technology, Beijing, 100081, People's Republic of China. zhangxiuhui@bit.edu.cn.
authors.forename: Xiuhui
authors.initials: X
authors.lastname: Zhang
mesh_terms: D037741:Fullerenes / Q000737:chemistry*; D008956:Models, Chemical; D008958:Models, Molecular; D008962:Models, Theoretical; D009584:Nitrogen / Q000737:chemistry*
chemical_list: D037741:Fullerenes; D009584:Nitrogen; C069837:fullerene C60
keywords: Density functional theory; Fullerene; Nitrogen; Trapping