排序方式: 共有79条查询结果,搜索用时 15 毫秒
71.
Compernolle S Chibotaru LF Ceulemans A 《The journal of physical chemistry. B》2006,110(39):19340-19351
Much attention has been paid to the role of vortices in the magnetic response properties of superconductors, but less so for molecular systems. Here we present a theoretical analysis on nanographenes subject to a strong homogeneous magnetic field. The analysis is based on the simple Hückel-London model, for which we derive the topological definition of vorticity. The results are confirmed by a more elaborate model that includes nonnearest neighbor interaction, the explicit presence of nuclei and all terms due to the magnetic field. We find that due to frontier orbital intersections, large changes in magnetic dipole moments occur. Orbital energy minima and maxima can be related to change of vortex patterns with flux. 相似文献
72.
JL Liu K Yuan JD Leng L Ungur W Wernsdorfer FS Guo LF Chibotaru ML Tong 《Inorganic chemistry》2012,51(15):8538-8544
The field-induced blockage of magnetization behavior was first observed in an Yb(III)-based molecule with a trigonally distorted octahedral coordination environment. Ab initio calculations and micro-SQUID measurements were performed to demonstrate the exhibition of easy-plane anisotropy, suggesting the investigated complex is the first pure lanthanide field-induced single-ion magnet (field-induced SIM) of this type. Furthermore, we found the relaxation time obeys a power law instead of an exponential law, indicating that the relaxation process should be involved a direct process rather than an Orbach process. 相似文献
73.
Hendrickx MF Mironov VS Chibotaru LF Ceulemans A 《Journal of the American Chemical Society》2003,125(13):3694-3695
High-level ab initio calculations on the excited states of Cr(CN)63- and Mo(CN)63- are reported. For the latter complex, a rather large 10 Dq value of 42 000 cm-1 is obtained, reflecting the increased covalency. The lowest lying charge-transfer transitions for both complexes are predicted to be of the type ligand-to-metal, an assignment in agreement with the photochemical behavior of Cr(CN)63-. A good correspondence between the well-known experimental spectrum of the chromium complex and the theoretical CASPT2 excitation energies is found. 相似文献
74.
Chibotaru LF 《Physical review letters》2005,94(18):186405
In the Mott-Hubbard cubic fulleride Li3(NH3)6C60 the superexchange energy is found to be much smaller than the rotational quantum for Jahn-Teller deformations at fullerene sites. This gives rise to a new type of superexchange interaction involving threefold degenerate vibronic ground states of C3-60 ions. In contrast with spin-orbital models, the spin-vibronic superexchange can be only antiferromagnetic and shows a significant vibronic reduction of the superexchange amplitude, in agreement with magnetic susceptibility data. As a function of the transfer parameters, two quadrupolar fully dynamical vibronic orders with quenched vibronic moments on sites develop in the ground state. 相似文献
75.
The nucleation of superconductivity in mesoscopic equilateral triangles is investigated by using the linearized Ginzburg-Landau equation (LGLE). The trigonal symmetry of the sample has a profound effect on the superconducting state in the presence of a magnetic field H leading, in particular, to the formation of antivortices in symmetry-consistent states. For the same given irreducible representation, vortices enter always by three via the middle of the edges, approach the center, and then are dispatched towards the corners of the triangle. The measured superconducting phase boundary T(c)(H) is in good agreement with the T(c)(H) line found from the LGLE. 相似文献
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77.
Langley SK Ungur L Chilton NF Moubaraki B Chibotaru LF Murray KS 《Chemistry (Weinheim an der Bergstrasse, Germany)》2011,17(33):9209-9218
Synthesis, crystal structures and magnetic studies are reported for four new heterometallic Cu(II)-Ln(III) clusters. The reaction of Cu(NO(3))(2)·3H(2)O with triethanolamine (teaH(3)), pivalic acid, triethylamine and Ln(NO(3))(3)·6H(2)O (Ln=Gd, Tb, Dy and Ho) results in the formation of four isostructural nonanuclear complexes of general formula [Cu(II)(5)Ln(III)(4)O(2)(teaH)(4){O(2)CC(CH(3))(3)}(2)(NO(3))(4)(OMe)(4)]·2MeOH·2Et(2)O [Ln=Gd (1), Tb (2), Dy (3) and Ho (4)]. The metal core of each cluster is made up of four face- and vertex-sharing tetrahedral units. Solid-state DC magnetic susceptibility studies reveal competing anti- and ferromagnetic interactions within each cluster leading to large-spin ground states for 1-4. Solid-state AC magnetic susceptibility studies show frequency-dependent out-of-phase (χ'(M)) signals for 2-4 below 4 K, suggestive of single-molecule magnet behaviour. Ab initio calculations on one of the anisotropic examples (3) provided a rare set of J values for Dy-Cu and Cu-Cu exchange interactions (Dy-Dy zero), some ferro- and some antiferromagnetic in character, that explain its magnetic behaviour. 相似文献
78.
Guo YN Xu GF Wernsdorfer W Ungur L Guo Y Tang J Zhang HJ Chibotaru LF Powell AK 《Journal of the American Chemical Society》2011,133(31):11948-11951
The high axiality and Ising exchange interaction efficiently suppress quantum tunneling of magnetization of an asymmetric dinuclear Dy(III) complex, as revealed by combined experimental and theoretical investigations. Two distinct regimes of blockage of magnetization, one originating from the blockage at individual Dy sites and the other due to the exchange interaction between the sites, are separated for the first time. The latter contribution is found to be crucial, allowing an increase of the relaxation time by 3 orders of magnitude. 相似文献
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