Structure, electronic properties and chemical bonding in bis(1H-imidazolium-KN3)silver(I) nitrate from periodic DFT computations

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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Bibliografski detalji
Glavni autor: Stashans, A. (author)
Daljnji autori: Jacome, S. (author)
Format: article
Izdano: 2017
Teme:
chemical bonding
crystal structure
density functional theory
electronic properties
Online pristup:http://dspace.utpl.edu.ec/handle/123456789/19156
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http://dspace.utpl.edu.ec/handle/123456789/19156

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