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

作　　者：张竹霞 张勇 薛文华 贾伟 张彩丽 李春霞 崔鹏 

机构地区：[1]Key Laboratory of Interface Science and Engineering in Advanced Materials of Ministry of Education, Taiyuan University of Technology, Taiyuan 030024, China [2]Research Center of Advanced Materials Science and Technology, Taiyuan University of Technology, Taiyuan 030024, China [3]Collaborative Innovation Center for Shanxi Advanced Permanent Magnetic Materials and Technology, Linfen 041004, China [4]School of Electronic Information Engineering, Yangtze Normal University, Chongqing 408100, China [5]School of Information, Guizhou University of Finance and Economics, Guiyang 550025, China

出　　处：《Chinese Physics B》2017年第12期210-215,共6页中国物理B（英文版）

基　　金：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)

摘　　要：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 internal C and N atoms by density functional theory （DFT） calculations combined with statistical mechanics treatments. The CN bond orientation can generally be inferred from the molecule stability and electronic configuration. It is found that Sc3CN@C2n molecules have the most stable structure with C atom locating at the center of Sc3CN cluster. The CN bond has trivalent form of[CN]3- and connects with adjacent three Sc atoms tightly. However, in Sc（Y）NC@C76 with[NC]-, the N atom always resides in the center of the whole molecule. In addition, the stability of Sc3CN@C2n has been further compared in terms of the organization of the corresponding molecular energy level. The structural differences between Sc3CN@C2n and Sc3NC@C2n are highlighted by their respected infrared spectra.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 internal C and N atoms by density functional theory （DFT） calculations combined with statistical mechanics treatments. The CN bond orientation can generally be inferred from the molecule stability and electronic configuration. It is found that Sc3CN@C2n molecules have the most stable structure with C atom locating at the center of Sc3CN cluster. The CN bond has trivalent form of[CN]3- and connects with adjacent three Sc atoms tightly. However, in Sc（Y）NC@C76 with[NC]-, the N atom always resides in the center of the whole molecule. In addition, the stability of Sc3CN@C2n has been further compared in terms of the organization of the corresponding molecular energy level. The structural differences between Sc3CN@C2n and Sc3NC@C2n are highlighted by their respected infrared spectra.

关 键 词：geometric and electronic structures metal carbonitride endofullerenes theoretical calculations CN bond orientation 

分 类 号：O469[理学—凝聚态物理]