A DFT Study on CO2Interaction with a BN Nano-Cage
نویسندگان
چکیده
منابع مشابه
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متن کاملdft study of phenanthrene adsorption on a bn nano-ring
to investigate non-bonded interaction of phenanthrene and bn nanostructure, geometric structure of phenanthrene and b12n12 nano-ring with b3lyp method and 6-31g* basis set are optimized by using ab initio gaussian quantum chemical package. the main purpose of this study was to evaluate changes of electronic properties of aromatic compound in presences nano ring field. therefore reactivity and s...
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ژورنال
عنوان ژورنال: Bulletin of the Korean Chemical Society
سال: 2012
ISSN: 0253-2964
DOI: 10.5012/bkcs.2012.33.10.3338