Asbjörn M. Burow

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Scanning-tunneling microscopy and density-functional theory have been employed to identify the spatial correlation between an oxygen vacancy and the associated Ce(3+) ion pair in a defective CeO(2)(111) film. The two Ce(3+) ions can occupy different cationic shells around the vacancy. The resulting variation in the chemical environment leads to a splitting(More)
This work demonstrates that the most stable structures of even small gas-phase aggregates of cerium oxide with 2-5 cerium atoms show structural motifs reminiscent of the bulk ceria. This is different from main group and transition metal oxide clusters, which often display structural features that are distinctly different from the bulk structure. The(More)
The charge density and its Laplacian at the Li-C and C-H bond critical points and other features of the electron density distribution of the methyl lithium crystal have been compared by density functional methods for (i) the isolated (LiCH(3))(4) tetramer or larger clusters, (ii) for quantum mechanically treated clusters in polarizable continuum model (PCM)(More)
A full implementation of analytical energy gradients for molecular and periodic systems is reported in the TURBOMOLE program package within the framework of Kohn-Sham density functional theory using Gaussian-type orbitals as basis functions. Its key component is a combination of density fitting (DF) approximation and continuous fast multipole method (CFMM)(More)
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