CN bond orientation in metal carbonitride endofullerenes: A density functional theory study*

Project supported by the National Natural Science Foundation of China (Grant Nos. 21503208, 61604104, and 51002102), the Natural Science Foundation of Shanxi Province, China (Grant Nos. 2015011034, 201601D202034, and 201601D202029), and the Natural Science Foundation Project of Chongqing Science and Technology Commission, China (Grant No. cstc2014jcyjA00032).

Zhang Zhu-Xia1, 2, 3, †, Zhang Yong1, 2, Xue Wen-Hua1, 2, Jia Wei1, 2, Zhang Cai-Li1, Li Chun-Xia4, Cui Peng5, ‡
       

(color online) The calculated IR vibration spectra. The C–N stretching frequencies were marked with star.