Distorted five-fold coordination of Cu2+(aq) from a Car–Parrinello molecular dynamics simulation
作者： Sami Amira , Daniel Spångberg , Kersti Hermansson
DOI: 10.1039/B502427G
关键词: Electronic structure 、 Computational chemistry 、 Ab initio 、 Chemical physics 、 Molecule 、 Molecular dynamics 、 Solvation 、 Chemistry 、 Aqueous solution 、 Solvation shell 、 Ion
摘要: The solvation shell structure and dynamics of a single Cu2+ ion in periodic box with 32 water molecules under ambient conditions has been investigated using Car–Parrinello molecular simu ...
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