Structure, electronic properties and chemical bonding in bis(1H-imidazolium-KN3)silver(I) nitrate from periodic DFT computations
Using the first-principles density functional theory calculations within the generalized gradient approximation we study the bis(1H-imidazolium- KN3)silver(I) nitrate molecular crystal. A number of different exchange-correlation functionals are considered for a possible treatment of the system. Perd...
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| Format: | article |
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2017
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| Online Access: | http://dspace.utpl.edu.ec/handle/123456789/19156 |
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