Site symmetry approach applied to the supercell model of MgAl2O4 spinel with oxygen interstitials: Ab initio calculations
نویسندگان
چکیده
منابع مشابه
Ab initio Calculations SWNTs and Investigation of Interaction Atoms of Oxygen with that by Computational Calculations
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in this work, theoretical investigations on carbon nanotube with oxygen atom have been carried out by firstprinciplescalculations and density functional theory and hartree fock theory in 3-216 and 6-316 basis sets. theinteraction energy of the oxygen atom to a cnt is calculated. the effects of this substitutions have beeninvestigated on the during transplantation (10,0) single-walled carbon nan...
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ژورنال
عنوان ژورنال: Computational Materials Science
سال: 2018
ISSN: 0927-0256
DOI: 10.1016/j.commatsci.2018.04.007