Angew. Chem. 119 (2007) 3437-3440; Angew. Chem. Int. Ed. 46 (2007) 3372-3375

Ab initio global structure optimizations using a genetic algorithm and infrared photodissociation experiments prove that global minima of small gas-phase aluminum oxide clusters show unusual structures that have no common features with known bulk alumina phases.

The hybrid ab initio genetic algorithm (HAGA) used in this work has already been implemented in the developer version of the TURBOMOLE program. Combined with our efficient implementation of resolution of the identity (RI) for DFT it allows for global structure optimizations of molecules and clusters up to 40 atoms. The global optimizations can also run very efficiently on parallel computer architectures. The HAGA feature will be available in one of the next releases of the TURBOMOLE program package.