Structure and bonding orientation of favorable growth unit Al6(OH)18(H2O)6 of gibbsite

被引：0
|
作者：
吴争平
陈启元
尹周澜
李洁
机构：
[1] Central South University
[2] Changsha 410083
[3] China
[4] School of Chemistry and Chemical Engineering
来源：
TransactionsofNonferrousMetalsSocietyofChina | 2005年 / 03期
关键词：
gibbsite; ab initio; density fuction theory(DFT); structure; orientation;
D O I：
暂无
中图分类号：
O611.2 [结构];
学科分类号：
摘要：
Three possible structures of the favorable growth unit Al6（OH）<sup>18 （H2O）6 of gibbsite are calculated by ab initio 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）<sup>18 （H2O）6 （structure [A]） is confirmed. Based on these calculation 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 total energy, orbital population and atomic charge of structure [A] are calculated using Dipole & Sphere solvent model at 6-31G, B3LYP/6-31G, 6-31G*, B3LYP/6-31G*, 6-31G** and B3LYP/6-31G** levels. The bonding orientation of Al6（OH）18（H2O）6 is analyzed.
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页码：671 / 679
页数：9
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