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The structure and stability of neutral polyoxometalate cages (Mo2O6)m (m=1-13) have been computed systematically. These neutral cages can be viewed topologically as polyhedra containing triangles (f3) and squares (f4). The relative stability of these polyhedra is associated with the location and separation of the f3. The initial stable isomers were… (More)
The singlet and triplet excited states of hydrogen cyanide have been computed by using the complete active space self-consistent field and completed active space second order perturbation methods with the atomic natural orbital (ANO-L) basis set. Through calculations of vertical excitation energies, we have probed the transitions from ground state to… (More)
The growth patterns and electronic structures of Aun clusters (n = 1-16) supported on the monoclinic ZrO2(111) surface were investigated using a DFT+U approach. We found that the supported Aun clusters prefer quasi-planar structures and lay flat on the ZrO2 surface. This result agrees well with the experimental results. Both orbital overlap and dispersion… (More)
A hybrid material constructed of 3/19 site-modified Brucite-like cobalt hydroxide and cobalt-oxalate, two types of new layered structural motifs, has been synthesized that shows rare 3D Co-O-Co connectivity and ferrimagnetic ordering.
Using the completed active space second-order perturbation (CASPT2) method, valence and Rydberg excited states of CH(2) molecule are probed with the large atomic natural orbital (ANO-L) basis set. Five states are optimized and the geometric parameters are in good agreement with the available data in literatures, furthermore, the state of 2(1)B(1) is… (More)
The non-classical KP(6)Mo(18)O(73) heteropolyanion has been studied by the density functional theory (DFT) method, and the calculated geometry compares well with the experimental one. In fully oxidized [KP(6)Mo(18)O(73)](7-) state, the d(xy)-orbitals centered at eight "belt" Mo sites in the lower part of the "basket" are the major contributors to the LUMO… (More)
The structures and energies of isolobal (CH)n and (BCO)n polyhedral species, computed at the B3LYP density functional theory level, reveal contrasts in behavior. The strain energies of the (BCO)n cages are much smaller. Also unlike the (CH)n cages, the most stable (BCO)n polyhedra (n > or = 10) prefer structures with the largest number of three-membered… (More)
An ionothermal reaction has generated a cobalt hydroxyacetate magnet that contains a three-dimensional Co-O-Co framework consisting of vertex-sharing octahedral chains bridged by another octahedra via edge-sharing and shows spin glass behavior.
Structures and stabilities of tricarbonyl closo-boranes cation, BnHn-3(CO)3+ (n = 5-12), isolobal with cationic closo-carboranes C3Bn-3Hn+, have been investigated at the B3LYP/6-311+G** level of theory. The most stable positional isomers of individual cluster are in agreement with those of closo-C3Bn-3Hn+ clusters except for n = 8 and 10. Energetic analysis… (More)
We investigate the orientational order transition of striped patterns in microphase structures of diblock copolymer-diblock copolymer mixtures in the presence of periodic oscillatory particles. Under certain conditions, although the macrophase separation of a system is almost isotropic, microphase separation of one diblock copolymer takes place and becomes… (More)