Electronic mechanism of Fe atom adsorbing for CNT supperlattice structure
YANG Zhong-hua
LI Rong-de
QU Ying-dong
Abstract：In order to improve the wettability between carbon nanotube (CNT) and Fe substrate, a N-doped CNT supperlattice structure with finite length was constructed.The energy calculation results based on the first principle show that the embedding energy of novel superlattice structure positively increases, the structure stability decreases, but the Fe atom adsorbing ability of outside wall gets significantly improved.The difference charge density indicates that in the doping system, the π bond connecting N atom and neighboring C atom has distorted, which allows N atom to bond with Fe atom easily.Both population and charge transfer situation show that the electron loss ability of Fe atom decreases due to the doping of N atom, but the intensity of Fe-N covalent bond increases.The superlattice structure can hold the ability to adsorb Fe atom under some extent of torsional and shear deformation.
Keywords：carbon nanotube (CNT)superlattice structureN atom dopingFe atom adsorbingelectronic mechanismfirst principleshear deformationtorsional deformation
Publication Date：2017-07-02
Online Publishing Date：2025-08-15(First online date of this platform, not the publication date of the document)
Pages：6( 383-388 )