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Bulletin of the Korean Chemical Society (BKCS)

ISSN 0253-2964(Print)
ISSN 1229-5949(Online)
Volume 33, Number 6
BKCSDE 33(6)
June 20, 2012 

The Alkali Metal Interactions with MgO Nanotubes
Javad Beheshtian, Ali Ahmadi Peyghan*, Zargham Bagheri, M. Kamfiroozi
Alkali metal atom, Magnesium oxide nanotubes, Density functional theory, Adsorption, M05
Adsorption of alkali metals (Li, Na, and K) on the surface of magnesium oxide nanotubes (MgONTs) with different diameters was investigated using density functional theory. According to the obtained results, the most stable adsorption site was found to be atop the oxygen atom of the tube surface with adsorption energies in the range of −0.25 to −0.74 eV. HOMO-LUMO gap (Eg) of the tubes dramatically decreases upon the adsorption of the alkali metals, resulting in enhancement of their electrical conductivity enhancement. The order of Eg decrement caused by the metal adsorption is as follows: K > Na > Li. The results suggest that the MgONTs were transformed from semi-insulator to semiconductor upon the alkali metal adsorption. Increasing the tube diameter, the HOMO/LUMO gap of the pristine tube is enhanced and adsorption energies of the alkali metals are decreased.
1925 - 1928
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