نتایج جستجو برای: crystal field stabilization energy

تعداد نتایج: 1567264  

2004
Scott Watson

In this talk I will discuss the role of finite temperature quantum corrections in string cosmology and show that they can lead to a stabilization mechanism for the volume moduli. I will show that from the higher dimensional perspective this results from the effect of states of enhanced symmetry on the one-loop free energy. These states lead not only to stabilization, but also suggest an alterna...

B. Ghanbari G. Nabiyouni, M. Merikhi

In this paper, the effect of magnetic field on the morphology, structure and magnetic properties of electrodeposited FeCu/Cu thin films was investigated. The films were deposited on Au2PdAg/glass substrates using electrodeposition technique in potentiostatic control. The magnetic fields of 5000 and 7000 Oe were applied on deposition bath during deposition. Two series of thin films were prepared...

Journal: :Multiscale Modeling & Simulation 2014
Matt Elsey Benedikt Wirth

Given an image of an atomic crystal, we propose a variational method which at each image location determines the local crystal state and which localizes and characterizes crystal defects. In particular, the local crystal orientation and elastic distortion are detected, as well as dislocations, and grain and twin boundaries. To this end an energy functional is devised whose minimization yields a...

2017
Haruhiko Koizumi Satoshi Uda Kozo Fujiwara Junpei Okada Jun Nozawa

Dislocation-free tetragonal hen egg white (HEW) lysozyme crystals were grown from a seed crystal in a cell. The rates of tetragonal HEW lysozyme crystal growth normal to the (110) and (101) faces with and without a 1-MHz external electric field were measured. A decrease in the typical growth rates of the crystal measured under an applied field at 1 MHz was observed, although the overall driving...

2009
R. S. Qin

An expression for anisotropic interfacial energy of hexagonal close-packed metals has been formulated which is able to reproduce published data obtained using the modified embedded atom method, covering the variation in interface energy as a function of orientation for a number of metals. It turns out that the coefficients associated with the expression can be determined fully by measured or ca...

Journal: :Journal of The Serbian Chemical Society 2022

Only one (trans(O5)-Na[Rh(ED3AP)]?3H2O) of possible two isomers was synthesized and characterized by single crystal X-ray analysis, IR UV?Vis spectroscopy. Computational analysis both performed with three levels theory (B3LYP/TZV, BP86/TZV, OPBE/TZV), which gave consistent results. The more stable isomer total energy ligand field stabilization (LFSE) trans(O5) appeared in synthesis. calculation...

Journal: :Vacuum 2022

During direct current magnetron sputtering (dcMS) of thin films, the ion energy and flux are complex parameters that influence film growth can be exploited to tailor their properties. The is generally controlled by bias voltage applied at substrate. density however more mechanisms. In this study, we look into magnetic-field-assisted dcMs, where a magnetic field in deposition chamber use solenoi...

Journal: :J. Comput. Meth. in Science and Engineering 2012
Luis E. Seijas Rafael B. de Almeida Luis Rincón Asiloé J. Mora Gerzon E. Delgado

In this paper we study the manifestations of cooperative effects in the formation of clusters4-methyloxycarbonyl2-azetidinone. Structural properties of the clusters were obtained at the DFT/B3LYP/6-311G(d) level of calculation, while the energetic ones were calculated at the B3LYP/6-311G(d), B3LYP/6-31++G(d,p) and HCTH407/6-31++G(d,p) DFT levels. The calculated structural parameters were compar...

M. Riazian

TiO2 nanorods are synthesized by a thermal corrosion. In present work, synthesis of TiO2 nanorods in anatase, rutile and Ti8O15 phases, by using the sol-gel method and alkaline corrosion are reported. The morphologies and crystal structures of TiO2 nanorods are characterized by use of field emission scanning electron microscopy, atomic force microscopy and X-ray diffractometer techniques. The o...

2009
W. Wang G. K. Liu

Orbital hybridization mixing of electron configurations of opposite parities is analyzed in the framework of crystal-field theory with a complete diagonalization of the crystal-field Hamiltonian, including both even and odd terms of crystal-field potential, and with all basis sets of the 5f3 and 5f26d configurations for the wave functions of open-shell electrons in the U3+ ion. This method prov...

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