Insight into electronic and structural properties of nLi@ $$\text {B}_{20}$$ B 20 ( $$\hbox {n}=1{-}9$$ n = 1 - 9 ) nanotubules: a computational study
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چکیده
منابع مشابه
Computational study of electronic, spectroscopic, and chemical properties of (CdO)n (n=1-7) nanoclusters as a transparent conducting oxide
An ab initio study has been performed for the electronic, spectroscopic, and chemical properties of the most stable configuration of the (CdO)n nanoclusters by employing B3LYP-DFT/LanL2DZ method. Different isomers were optimized to obtain structural stability and numerous chemical parameters such as dipole moment, ionization potential, etc. We report here the vibrational frequencies of the most...
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ژورنال
عنوان ژورنال: Journal of Chemical Sciences
سال: 2018
ISSN: 0974-3626,0973-7103
DOI: 10.1007/s12039-018-1536-y