Geometric structure and electronic behavior of Rh decorating effect on zigzag CNTs (n=7-12): A DFT study
관리자2018-05-03조회 2172
Comprehensive calculations of the Rh decoration effect on zigzag CNTs with n ranging
from 7 to 12 were conducted in this work to understand the effect of Rh doping on geometric
structures and electronic behaviors upon metallic and semiconducting CNTs. The obtained
results indicated that Rh dopant not only contributes to the deformation of C-C bonds on the
sidewall of CNTs, but also transforms the electron distribution of related complexes, thereby
leading to a remarkable increase of the conductivity of pure CNTs given the emerged novel
state within the energy gap for metallic CNTs and the narrowed energy gap for semiconducting
CNTs. Our calculations will be meaningful for exploiting novel CNT-based materials
with better sensitivity to electrons and higher electrical conductivity compared with pure
CNTs.
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