The density functional calculations on the structural and electronic properties of the endohedral fullerene dimer(N2@C60)2

• 来源期刊: 中国物理B（英文版）
• 关键词: (C60)2 (N2@C60)2 dimer electronic property density functional
• 年，卷（期）: 2010,（11）
• 页码范围: 368-371
• 页数: 4页
• 语种: 英文

摘要

The generalised gradient approximation based on density functional theory is used to study the structural and electronic properties of the endohedral fullerene dimer(N2@C60)2.Four N atoms sit at the cage centres in the form of two N2 molecules.The density of states and Mullikeu charge analysis explore that the energy levels from-6 to-10 eV are mainly influenced by the N2 molecules.