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...

• Главный автор: Stashans, A. (author)
• Другие авторы: Jacome, S. (author)
• Формат: article
• Опубликовано: 2017
• Предметы: chemical bonding; crystal structure; density functional theory; electronic properties
• Online-ссылка: http://dspace.utpl.edu.ec/handle/123456789/19156