【摘 要】
：
Three possible structures of the favorable growth unit Al6 (OH)18 (H2O)6 of gibbsite are calculated by abinitio at STO-3G, STO-3G* , STO-6G, STO-6G* , 3-21G, 6-
【机 构】
：
School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China
论文部分内容阅读
Three possible structures of the favorable growth unit Al6 (OH)18 (H2O)6 of gibbsite are calculated by abinitio at STO-3G, STO-3G* , STO-6G, STO-6G* , 3-21G, 6-31G levels and DFT at RB3LYP/3-21G, B3LYP/6-31G levels. The most excellent structure of Al6 (OH)18 (H2O)6 (structure [A]) is confirmed. Based on these calcu-lation results and considering efficiency factor, ab initio at STO-3G level is selected to optimize the structure [A].The calculation results are compared with the experimental structure parameters of correlative systems. The totalenergy, orbital population and atomic charge of structure [A] are calculated using Dipole & Sphere solvent model at6-31G, B3LYP/6-31G, 6-31G* , B3LYP/6-31G* , 6-31G** and B3LYP/6-31G** levels. The bonding orientation ofAl6 (OH)18 ( H2O)6 is analyzed.
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