For C50N10 molecule, four structural isomers including 3 structures with chain nitrogen atoms on a fullerene buckyball pole (NP-isomers) and one isomer with separated nitrogen atoms (SN-isomer) have been studied using the density functional theory method. All isomers have been studied with and without symmetric constraints, and the symmetry influence on the structure and stability of each isomer has been investigated. Although the studied NP structures have lower stability than the SN-isomer, but some reasons (such as their more all-carbon hexagonal rings, breaking some of their N − N bonds for relative opening of the cage and creating bigger rings in order to getting rid from the unfavorable strain, as well as decreasing the N − N lone-pair repulsions) lead to the reasonable stability of these structures with the bonded nitrogen atoms. The results of atomization energy and vibrational frequency calculations indicate that isomers with the bonded nitrogen atoms have acceptable thermodynamic stabilities and do not decompose into their constituent components. Investigation on the structural parameters demonstrates important roles of the number of all-carbon hexagonal rings, the number of N-N junction, and the molecule symmetry in the stability of the structures with the bonded nitrogen atoms. Study on the electronic and optical properties indicate that the target structures exhibit interesting properties to be proper candidates for donor-acceptor pairs, fabrication of optical instruments, and application in molecular electronics.

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For C 50 N 10 molecule, four structural isomers including 3 structures with chain nitrogen atoms on a fullerene buckyball pole (NP-isomers) and one isomer with separated nitrogen atoms (SN-isomer) have been studied using the density functional theory method. All isomers have been studied with and without symmetric constraints, and the symmetry in uence on the structure and stability of each isomer has been investigated. Although the studied NP structures have lower stability than the SN-isomer, but some reasons (such as their more all-carbon hexagonal rings, breaking some of their N − N bonds for relative opening of the cage and creating bigger rings in order to getting rid from the unfavorable strain, as well as decreasing the N − N lone-pair repulsions) lead to the reasonable stability of these structures with the bonded nitrogen atoms. The results of atomization energy and vibrational frequency calculations indicate that isomers with the bonded nitrogen atoms have acceptable thermodynamic stabilities and do not decompose into their constituent components. Investigation on the structural parameters demonstrates important roles of the number of all-carbon hexagonal rings, the number of N-N junction, and the molecule symmetry in the stability of the structures with the bonded nitrogen atoms. Study on the electronic and optical properties indicate that the target structures exhibit interesting properties to be proper candidates for donor-acceptor pairs, fabrication of optical instruments, and application in molecular electronics.