Sodium Adsorption on Boron Nitride Armchair Nanoribbon: Insight from DFT

We have studied the adsorption of sodium atoms at the hollow, bridge, and top sites of pristine boronnitride armchair nanoribbon using the density functional theory method. Sodium interacts with armchair nanoribbonthrough the charge transfer from sodium, with binding energies per adatom of about 3.04eV, 2.97eV, 3.18 and 3.04eVat hollow, bridge, and top sites, respectively. By sodium adsorption, the Fermi level is shifted upwards from -3.53eV inpristine BNNR to ~ -0.594eV in Na-BNNR due to the extra electrons that are achieved from donor sodium atom. It isfound that the total DOS curves of Na adsorbed nanoribbons is symmetric. So, it can be concluded that all the Naadsorbed nanoribbons show non ferromagnetic behavior.

کلیدواژه ها:

Na adsorption ، Boron nitride nanoribbon ، DFT