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

• 作 者: Zhu-Xia Zhang Yong Zhang Wen-Hua Xue Wei Jia Cai-Li Zhang Chun-Xia Li Peng Cui
• 机 构: Key Laboratory of Interface Science and Engineering in Advanced Materials of Ministry of Education,T
• 出 处: 中国物理B（英文版）
• 发表日期: 2017年12期
• 关键词: geometric and electronic structures metal carbonitride endofullerenes theoretica

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 inteal 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.