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);the Natural Science Foundation Project of Chongqing Science and Technology Commission,China(Grant No.cstc2014jcyj A00032)
The geometric and electronic structures of scandium carbonitride endofullerene Sc3CN@C2n (2n=68, 78, 80, 82, and 84) and Sc(Y)NC@C76 have been systematically investigated to identify the preferred position of inte...