Sodium Adsorption on Boron Nitride Armchair Nanoribbon: Insight from DFT
کد مقاله : 1291-PHYSCHEM20
راضیه حبیب پور *
عضو هیات علمی/سازمان پژوهش های علمی و صنعتی ایران
چکیده مقاله:
We have studied the adsorption of sodium atoms at the hollow, bridge, and top sites of pristine boron nitride armchair nanoribbon using the density functional theory method. Sodium interacts with armchair nanoribbon through the charge transfer from sodium, with binding energies per adatom of about 3.04eV, 2.97eV, 3.18 and 3.04eV at hollow, bridge, and top sites, respectively. By sodium adsorption, the Fermi level is shifted upwards from -3.53eV in pristine BNNR to ~ -0.594eV in Na-BNNR due to the extra electrons that are achieved from donor sodium atom. It is found that the total DOS curves of Na adsorbed nanoribbons is symmetric. So, it can be concluded that all the Na adsorbed nanoribbons show non ferromagnetic behavior.
کلیدواژه ها:
Na adsorption, Boron nitride nanoribbon, DFT
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