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DFT calculations reveal changing properties in arrays of carbon nanotubes, highlighting their structural dynamics.
We present results of electronic properties’ DFT calculations, i.e., band structure, density of states and energy gap for arrays of parallel-ordered infinitely long small-diameter carbon nanotubes (CNTs). It turns out that if the distance between CNTs is sufficiently large (of the order 7.5 Å or greater), the electronic properties of arrays are very close to isolated CNTs. However, when CNTs in arrays are forced to be at a distance of the order of 5 Å, they undergo radical structural rearrangements, leading to completely different structures: graphite-like or three-dimensional lattice intermediates between graphite and diamond. Electronic properties are also rebuilt in a drastic manner.
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Brzostowski et al. (2025) studied this question.
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