interaction of ionic liquids with defective hexagonal boron-nitride nanoflakes
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DOR
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20.1001.2.9718091706.1397.16.1.555.2
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نویسنده
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heydari hadiseh ,shakourian-fard mehdi
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منبع
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كنگره مهندسي شيمي - 1397 - دوره : 16 - شانزدهمین کنگره ملی مهندسی شیمی - کد همایش: 97180-91706
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چکیده
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We compare and contrast the physisorption behavior of imidazolium and butyltrimethylammonium based ionic liquids (ils) on mono-vacant nitrogen and boron defective hexagonal boron nitride nanoflakes (h-bnnf) using m06-2x/cc-pvdz level of theory the presence of defects on the nanoflakes results in an increase in il binding energy by ~1-27 kcal/mol partly due to the lowering of the energy band in the defective nanoflakes
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کلیدواژه
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mono-vacant defects ,hexagonal boron nitride ,boron vacancy ,nitrogen vacancy ,non-covalent interaction ,ionic liquid
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آدرس
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birjand university of technology, iran, birjand university of technology, iran
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