论文标题
小富勒烯碳纳米布的电子和磁性：DFT研究
Electronic and Magnetic Properties of Small Fullerene Carbon Nanobuds: A DFT Study
论文作者
论文摘要
已经使用密度功能理论研究了碳纳米布的电子和磁性。碳纳米孔与（5,5）ACNT和（5,0）ZCNT连接较小的富勒烯（C20，C28，C36和C40）形成。 Fullerenes与在-0.93EV至-4.06EV范围内具有结合能的CNT表面强烈相互作用。附着区域附近的C-C键长以原始的C-C键长度增加。纳米布的相对稳定性与环加成反应中的C-C键长度和键角密切相关。在所有环加成中，由债券环加成形成的纳米孔在能量上是最有利的。纳米布的电子和磁性在很大程度上取决于其构建块的电子特性。 C20和C40在CNT上的附着开放了纳米布的同性恋差距，而C28和C36除了在费米水平附近还产生杂质状态。纳米布的总磁矩从0.28μb到4.00μb，取决于富勒烯和CNT之间的键合性。结果概述了纳米孔作为杂化碳纳米结构的潜力，以及如何按照附着的富勒烯的大小和类型来调整其性能。
The electronic and magnetic properties of carbon nanobuds have been investigated using density functional theory. The carbon nanobuds are formed by attaching smaller fullerenes (C20, C28, C36 and C40) of variable size with (5,5) ACNT and (5,0) ZCNT. Fullerenes interact strongly with CNT surface having binding energies within the range -0.93eV to -4.06eV. The C-C bond lengths near the attachment region increase from the original C-C bond lengths. The relative stabilities of the nanobuds are closely related to C-C bond lengths and bond angles in cycloaddition reaction. Nanobuds formed by bond cycloaddition are energetically most favorable amongst all cycloadditions. The electronic and magnetic properties of nanobuds depend strongly on electronic properties of its building blocks. The attachment of C20 and C40 on CNTs open up the HOMO-LUMO gaps of nanobuds whereas C28 and C36 results in addition of impurity states near the Fermi level. The total magnetic moment of nanobuds vary from 0.28μB to 4.00μB which depend on the nature of bonding between fullerene and CNTs. The results outline the potential of nanobuds as hybrid carbon nanostructures and how their properties can be tuned with the size and type of fullerene attached.
