Geometric and Electronic Structures of B12C6N6 Fullerene

• 作 者: Fei Li Hongshan Chen
• 机 构: KeyLaboratoryofAtomicandMolecularPhysics&functionalMaterialsofGansuProvince,CollegeofPhysicsandElect
• 出 处: 第十七届全国原子与分子物理学术会议
• 发表日期: 2013年7期

An electron deficient fullerene B12C6N6 is studied by using ab initio calculations.The structure is generated by replacing N with C in the B12N12 cage to ensure only B-C and B-N bonds are formed.All the possible isomers are optimized and the low energy structures are decided.C and N atoms in the low energy isomers are inclined to segregate and form B2C2 and B2N2 squares.