Structural and Electronic Properties of Impurities on Boron Nitride Nanotube
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چکیده
منابع مشابه
Quantum mechanical study of electronic and structural properties of methyl benzoate in interaction with boron nitride (BN) nanotube
To determine the non-bonded interaction between methyl benzoate and boron nitridenanotube, we focused on an armchair single-wall boron nitride nanotube (9,9) With length 5 angstroms.The geometry of molecules was optimized using B3LYP method with 6-31g* basis set. Also reactivityand stability of methyl benzoate and boron nitride nanotube (9,9) was checked. Then NBO, FREQ,...
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ژورنال
عنوان ژورنال: Journal of Modern Physics
سال: 2011
ISSN: 2153-1196,2153-120X
DOI: 10.4236/jmp.2011.28102