论文标题
扭角对碳纳米杂种的结构，电子和磁性特性的影响：DFT研究
Effect of Twist Angle on Structural, Electronic and Magnetic Properties of Carbon Nano Hybrids: A DFT Study
论文作者
论文摘要
已经进行了由单个壁碳纳米管和石墨烯纳米替比组成的杂种的密度功能计算。我们考虑杂种在亚基之间的扭角上的结构，电子和磁性的依赖性。我们将结合能，锥体化角度，mulliken电荷和同性恋差距计算为扭角函数。我们发现，由于其亚基的不对称自旋密度分布，杂种具有有限的磁矩。
Density functional calculations of hybrids consisting of a single wall carbon nanotube and a graphene nanoribbon have been performed. We consider the dependence of the structural, electronic and magnetic properties of the hybrids on the twist angle between their subunits. We calculated the binding energies, pyramidalization angles, Mulliken charge, and HOMO-LUMO gaps as functions of the twist angle. We find that, owing to the asymmetrical spin density distributions of their subunits, the hybrids have finite magnetic moments.
