Density functional study of the conformers of CO4-based single-molecule magnet

We present a detailed density functional theory-based investigation on the geometry and electronic structure of the [Co-4(hmp)(4)(MeOH)(4)Cl-4] molecule. It is experimentally found to behave as a molecular magnet. The all-electron electronic structure calculations and geometry optimization of the 88-atom molecule were carried out within the generalized gradient approximation to the exchange correlation energy. We also study the electronic structures and geometries of a few low-lying conformers of this molecule. It is found that the magnetic anisotropy energy is highly sensitive to the geometric structure of the molecule. (C) 2003 Wiley Periodicals, Inc. Int J Quantum Chem 93: 324-331, 2003