%0 Journal Article
%T Study on the electronic structure of nickel hydroxide by quantum chemical DV-X¦Á calculation
%A DanMei Yu
%A ChangGuo Chen
%A YuJun Si
%A ShangQi Zhou
%A Li Wang
%J Chinese Science Bulletin
%@ 1861-9541
%D 2008
%I 
%R 10.1007/s11434-007-0492-6
%X The electronic structures of atom clusters Ni7O12H12 2+ and Ni7O12H 9   of ¦Â-Ni(OH)2 were calculated by quantum chemical DV-X¦Á method. By analyzing the state densities, orbital populations, net charges and electric charge density differences of the selected clusters, it was indicated that ¦Â-Ni(OH)2 was not typical ionic crystal, and the bonds between Ni and O atoms had obvious covalent characteristics. The bonds between H atom and other atoms in the crystal structure were weaker, which ensured that H atoms can easily deintercalate and intercalate into ¦Â-Ni(OH)2. The structure of ¦Â-Ni(OH)2 was not changed by moderate de-intercalation of H atoms. However, with the excessive de-intercalation of H atoms, the structure of ¦Â-Ni(OH)2 changed and the electrochemical active properties were reduced.
%K nickel hydroxide
%K electronic structure
%K quantum chemistry
%K DV-X¦Á method
%U http://link.springer.com/article/10.1007/s11434-007-0492-6