Electronic Properties of MgO Nanowire

This paper perform a large-scale density functional theory (DFT) investigation of MgO nanowires. Nanowires as large as 8 nm in diameter with 38 atomswere investigated. We find that unsaturated MgO nanowire lik e it’s bulk is semiconductor. For the wire there is a considerable contraction of the Mg-O bond lengths at the edge of the wires of 3.0%–4

کلیدواژه ها:

MgO ، DFT ، Nanowire ، Electronic properties ، SIESTA