Electronic Transport Inhibiting of Carbon Nanotubes by 5f Elements

Abstract

Based on the combination of the non‐equilibrium Green's function and density functional theory, a theoretical method for studying the transport behavior of high angular momentum 5f electrons is developed and the transport properties of the structure for actinide atoms embedded in carbon nanotubes (An@CNTs, An = Ac, Th, Pa and U) is reported. Results show that An@CNTs have lower transmission coefficients than that of CNTs. Furthermore, electrical bias to the U@(4, 4)/(5, 5) CNTs induces an additional transition spectral peak, which demonstrates that the U@(4, 4)/(5, 5) CNTs has a lower resistance. Therefore, 5f electrons of actinide atoms inhibit the electronic transport of CNTs. These findings may provide fresh insight into the transport properties of systems having higher angular momentum electrons.

Tunable Spin Polarization of Zigzag–Zigzag Heterojunction Carbon Nanotubes

“…Thus, the study has potential applications in spin-dependent transport. [40][41][42][43] To analyze the electron loss or gain upon increasing or decreasing the charge in the neutral structure, the electron density difference was determined for the (9,0)-(6,0) and (9,0)-(7,0) HCNTs (displayed in Figure 4). When the charge is increased or decreased, the electron density of the HCNTs changes temporarily.…”

Bonding properties of a superatom system with high-Z elements: insights from energy decomposition analysis

“…[1][2][3] The research on them is of great signicance to promote the development of many aspects, such as material synthesis, molecular assembly and medicinal design. [4][5][6][7][8] Now, for superatoms, 9,10 a distinctive material conformation of building blocks, 11,12 their electron structures and chemical properties can be manipulated by changing the number, structure and composition of the atoms contained, bringing potential application value for many elds, [13][14][15] so discussing the superatomic bonding properties plays an important role in the development of new materials. Especially, superatoms consisting of high-Z elements (f-and ds-elements) exhibit novel optical and magnetic properties.…”