CN bond orientation in metal carbonitride endofullerenes: A density functional theory study<xref rid="cpb_26_12_123102_fn1" ref-type="fn">*</xref> <fn id="cpb_26_12_123102_fn1"> <label>*</label> <p>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).</p> </fn>

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-Xia^{1, 2, 3, †}, Zhang Yong^{1, 2}, Xue Wen-Hua^{1, 2}, Jia Wei^{1, 2}, Zhang Cai-Li¹, Li Chun-Xia⁴, Cui Peng^{5, ‡}

(color online) The calculated Sc₃CN@C_2n (2n = 68, 78, 80, 82, and 84) and Y(Sc)NC@C₇₆. N, Sc, and C atoms in cage are blue, white, and grey, respectively. The C atom inside cage is highlighted in purple.