The theoretical total mass attenuation coefficients, mu/rho, of composite materials containing hydrogen, carbon and oxygen have been computed in the energy range from 10 keV to 5 MeV. The computed values of mu/rho have been related to the weight fractions of the constituent elements and the ...
Computational study of the geometry and electronic structure of triazolephthalocyanines 来自 掌桥科研 喜欢 0 阅读量: 19 作者:Iglesias, R. S.,Segala, M.,Nicolau, M.,Cabezón, B.,Stefani, V.,Torres, T.,Livotto, P. R. 摘要: Semiempirical molecular orbital methods were used to simulate the ...
Geometry optimisation of the parent complexes [In(η5-P3C2H2)] and [In(η5-P2C3H3)] gave structural parameters in good agreement with the X-ray data. Attempts to find an energy minimum corresponding to η1-coordination were unsuccessful, the structures reverting to the η5-coordination...
1) structure was theoretically predicted as the ground state geometry of AlO4[34]. In continuation of our work on the geometric and electronic structures of small aluminum oxide molecules [36], [37], [38], [39], this Letter reports a computational study of AlO4 and AlO4- using density ...
The electronic and optical response of Bernal stacked bilayer graphene with geometry modulation and gate voltage are studied. The broken symmetry in sublattices, one dimensional periodicity perpendicular to the domain wall and out-of-plane axis introduces substantial changes of wavefunctions, such as ga...
Paes, L.W.C., Suarez, J.A., Márquez, A.M.et al.Electronic structure and adsorption geometry of Pt and Pd metal complexes with 1,3-dithiole-2-thione-4,5-dithiolate ligand on TiO2(101) surface from first-principles calculations.Theor Chem Acc138, 88 (2019). https://doi.org/10.1007...
There are two mol-ecules (A and B) in the asymmetric unit of the title compound, C(26)H(32)BrN(5)OS, with almost identical geometry. The morpholine ring adopts the usual chair conformation in both mol-ecules. The triazole ring forms dihe... Hoong-Kun,Fun,Samuel,... - 《Acta Cry...
These clusters are formally made of an Au<SUB>4</SUB><SUP>2−</SUP> unit and a doubly-charged M<SUP>2+</SUP> cation. Of the three geometries investigated herein, namely planar, square-pyramidal, and lantern-type geometry, the planar structure is the most energetically favored. Because...
Chakraborty, Reflective and collateral photoionization of an atom inside a fullerene: confinement geometry from reciprocal spectra. Phys. Rev. A 80, 011201(R) (2009) ADS Google Scholar M. Schultze, M. Fieß, N. Karpowicz, J. Gagnon, M. Korbman, M. Hofstetter, S. Nepp, A.L. ...
Unrestricted Hartree—Fock (UHF) calculations on the geometry of GeH3 and SW Xα calculations on the electronic structure of SiH3 and GeH3 have been carried out. In particular, SW Xα ionization potentials and electron affinities for both the pyramidal and planar forms of SiH3 and GeH3 have ...