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

• 作 者: 吴争平 陈启元 尹周澜 李洁
• 机 构: SchoolofChemistryandChemicalEngineering
• 出 处: Transactions of Nonferrous Metals Society of China
• 发表日期: 2005年3期
• 关键词: 密度函数 水铝矿 定向结合 微结构 晶体生长 gibbsite ab initio density fuction theory(DFT) structu

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