第一性原理研究封装在碳纳米管中的超薄（2 x 2）钆纳米线。

First-principles study of ultrathin (2 x 2) Gd nanowires encapsulated in carbon nanotubes.

机构信息

Department of Physics and Astronomy, Center for Strongly Correlated Materials, Seoul National University, Seoul 151-747, South Korea.

出版信息

J Chem Phys. 2010 Feb 7;132(5):054701. doi: 10.1063/1.3298693.

DOI:10.1063/1.3298693

PMID:20136327

Abstract

Using density-functional calculations, we investigate the structural and magnetic properties of ultrathin Gd and Gd-carbide nanowires (NWs) encapsulated in narrow carbon nanotubes (CNTs). The equilibrium geometry of an encapsulated (2 x 2) Gd-NW is markedly different from that of bulk Gd crystals. The charge-density analysis shows pronounced spin-dependent electron transfer in the encapsulated Gd-NW in comparison with that of Gd-carbide NWs. We conclude that Gd-CNT hybridization is primarily responsible for both the structural difference and electron transfer in the encapsulated Gd-NW.

摘要

使用密度泛函计算，我们研究了封装在窄碳纳米管（CNT）中的超薄 Gd 和 Gd 碳化物纳米线（NW）的结构和磁性。封装（2x2）Gd-NW 的平衡几何形状与体 Gd 晶体明显不同。电荷密度分析表明，与 Gd 碳化物 NWs 相比，封装 Gd-NW 中的自旋相关电子转移更为明显。我们得出结论，Gd-CNT 杂化是导致封装 Gd-NW 结构差异和电子转移的主要原因。