We estimated surface energies of all flat surfaces of forsterite within the framework of density functional theory. We found that surface energy of (120) surface is the lowest and those of (010), (130) and (112) surfaces are followed subsequently. Morphology of forsterite at 0 K is predicted. Calculated Si K-edge XANES spectra of silicon in forsterite are consistent with experiments.
Enumeration of the conformers and conformational analysis were successfully conducted for an octahedral [M(ABC)6] complex. In this report the methods and results were briefly described. In the enumeration, 7173 conformers were found by the computational group theory method, and among them, 130 conformers were found to have stable M(AB)6 cores of S6 symmetry. The structures of the 130 conformers of [Zn(DMSO)6]2+ (DMSO: dimethylsulfoxide) were optimized by the DFT method, and the most stable conformer was obtained.
Mechanistic studies for linear cross-dimerization between 2,3-dimethylbuta-1,3-diene and 2,5-dihydrofuran by a Ru(0) complex, Ru(η6-naphthalene) (η4–1,5-COD), were performed computationally. The rate-determining steps of main and side reactions are different mechanisms, and correspond to the reductive elimination step and the oxidative coupling step, respectively. This suggests that the yield of the main product may be improved by modification of the heterocyclic compound or catalyst structure. In addition, the computational studies predicted that cross-dimerization between 2,3-dimethylbuta-1,3-diene and 2,5-dihydropyrrole may occur via a similar reaction mechanism.