Abstract
AbstractStructure of the carbon nanotubes (CNTs) caps controls the structure of their walls (zigzag, armchair, and chiral types), i.e., the isomerism of CNTs. The latter is crucial for the result of chemical modification of CNTs that is, for the localization of the introduced functional groups and, in consequence, for the distribution of metal and non‐metal nanoparticles generated on such functionalized CNTs to form specific composites. They evoke interest as catalysts for fuel cells, anodic material in lithium batteries, photovoltaics, and others. Feasible structures of CNT caps are presented and impact of particular cap structures upon the internal and external structure of multiwall CNTs and their symmetries are discussed. Modeling of CNT caps became available by means of the involvement of the HyperChem 7 software (Molecular Mechanics, MM+ approach). Performed computations showed, that the CNT cap has to contain a main pentagon almost always located on the top of the tip. Furthermore, five pentagons provide the link between the cap and CNT tubule. Their localization in the cap determines the CNTs isomerism.
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