The electron properties of infinite length single-walled silicon nanotubes are studied by density functional theory

摘要

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, 0) zigzag (3 = n = 15) and (n, n) armchair (2 = n = 8) pure infinite length single-walled Silicon nanotubes.