The electron properties of infinite length single-walled silicon nanotubes are studied by density functional theory
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DOI: 10.1016/j.spmi.2017.12.023
Abstract: Abstract In this article, we aim to use LGTO-PBC-DFT calculation method with PBEPBE/6–31G(d) basis sets and PBC model to optimize geometric structure, obtain electron characteristics and band gaps of (n, m) chiral (6 ≤ n ≤ 16, 2 ≤ m ≤ 8); (n,… read more here.
Keywords: infinite length; silicon nanotubes; band; single walled ... See more keywords