The optimized geometry and vibrational frequencies of a substituted compound of tetraphenylporphine namely 4, 4 ′ , 4 ′′ , 4 ′′′ -(porphine-5,10,15,20 tetrayl) tetrakis (benzene sulfonic acid) have been investigated using density functional theory. The vibrational spectra of tetraphenyl...
(2) we perform 0 K geometry optimisations of the atomic positions, keeping the length of the cell vectors fixed; we retain at maximum the 1.5 ⋅ 103 configurations with the lowest energy for the following step. (3) we perform 0 K cell optimisations of both the atomic ...
We regard this striking variation as a consequence of the difference of their geometrical configurations, as the magnetic energy is extremely sensitive to minor geometry changes28. For the sake of comparison, the magnetic moment per atom t(hμaBt/tahtoerme )isisaccaolcnuselantseudsainndthceo...
摘要: The geometry optimization of CX(X=H,Cl)and CX(X=H,Cl)has been performed by using INDO series methods and the Td symmetry structure has been obtained. There are four kinds of bonds and four kinds of different atoms for CX.The ground states of CXare stable closed-shell molecules.On...
By controlling the thermal transport of VO2nano-gap junctions using device geometry, contact material, and applied voltage waveforms, the electronically in... Joushaghani, A,Jeong, J,Aitchison, J. S,... - 《Applied Physics Letters》 被引量: 6发表: 2014年 加载更多研究...