Transactions of Nonferrous Metals Society of China
JOURNAL OF RAILWAY SCIENCE AND ENGINEERING
|Vol. 16 No. 1 February 2006|
（School of Chemistry and Chemical Engineering, Central South University, Changsha 410083, China
Received 31 March 2005; accepted 11 July 2005）
Abstract:The quantum chemical calculation on four representative combination modes of the favorable growth unit Al6(OH)18(H2O)6 of Al(OH)3 crystals and the single unit were calculated. On the base of the prior investigation, and from the point of view of bond population and net atomic charge, the relationships between the combination mode of the favorable growth unit and the relative intensity of chemical bond of the systems were discussed. The quantum chemistry calculations were performed at RB3LYP/6-31G and RHF/6-31G levels by ab initio and DFT methods respectively. From the point of view of bond population, it can be preliminarily presumed that the interatomic bond force of the system with side-face-combination-B mode is weaker to a certain extent. From the point of view of the net charge, when the combination mode is obverse-face-combination-D, the interatomic bond force will be enhanced.
Key words: gibbsite; growth unit; combination; bond population; atomic net charge