Premium
Electronic Transport Inhibiting of Carbon Nanotubes by 5f Elements
Author(s) -
Wang Jia,
Gong Kui,
Lu Feifei,
Xie Weiyu,
Zhu Yu,
Wang Zhigang
Publication year - 2020
Publication title -
advanced theory and simulations
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.068
H-Index - 17
ISSN - 2513-0390
DOI - 10.1002/adts.201900226
Subject(s) - carbon nanotube , electron , angular momentum , electron transport chain , density functional theory , materials science , actinide , momentum (technical analysis) , transport theory , atomic physics , nanotechnology , chemical physics , computational chemistry , chemistry , physics , nuclear physics , inorganic chemistry , quantum mechanics , statistical physics , biochemistry , finance , economics
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.