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71.
Q. Sun Q. Wang X.G. Gong V. Kumar Y. Kawazoe 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,18(1):77-81
We report results of the atomic and electronic structures of Al7C cluster using ab initio molecular dynamics with ultrasoft pseudopotentials and generalized gradient approximation. The lowest energy structure is
found to be the one in which carbon atom occupies an interstitial position in Al7 cluster. The electronic structure shows that the recent observation [Chem. Phys. Lett. 316, 31 (2000)] of magic behavior of Al7C- cluster is due to a large highest occupied and lowest unoccupied molecular orbital (HOMO-LUMO) gap which makes Al7C- chemically inert. These results have further led us to the finding of a new neutral magic cluster Al7N which has the same number of valence electrons as in Al7C- and a large HOMO-LUMO gap of 1.99 eV. Further, calculations have been carried out on (Al7N)2 to study interaction between magic clusters.
Received 28 July 2001 相似文献
72.
B. Dubrulle F. Hersant 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,26(3):379-386
We generalize an analogy between rotating and stratified shear flows. This analogy is summarized in Table 1. We use this analogy
in the unstable case (centrifugally unstable flow vs. convection) to compute the torque in Taylor-Couette configuration, as a function of the Reynolds number. At low Reynolds
numbers, when most of the dissipation comes from the mean flow, we predict that the non-dimensional torque G = T/ν2
L, where L is the cylinder length, scales with Reynolds number R and gap width η, G = 1.46η3/2(1 - η)-7/4
R
3/2. At larger Reynolds number, velocity fluctuations become non-negligible in the dissipation. In these regimes, there is no
exact power law dependence the torque versus Reynolds. Instead, we obtain logarithmic corrections to the classical ultra-hard (exponent 2) regimes: G = 0.50
. These predictions are found to be in excellent agreement with avail-able experimental data. Predictions for scaling of velocity
fluctuations are also provided.
Received 7 June 2001 and Received in final form 7 December 2001 相似文献
73.
S.-Y. Sheu D.-Y. Yang H.L. Selzle E.W. Schlag 《The European Physical Journal D - Atomic, Molecular, Optical and Plasma Physics》2002,20(3):557-563
Charge transport is one important example of signal transduction in a protein which is responsible for action at a distance,
and is a fundamental process in biochemical action. A model is presented in which electronic effects interact with motional
processes to combine into a bifunctional model. This model is investigated with new detailed molecular dynamics calculations
and successfully explains such action at a distance.
Received 1st February 2002 / Received in final form 26 May 2002 Published online 13 September 2002 相似文献
74.
75.
A. Mielke 《Journal of statistical physics》1991,62(3-4):509-528
The magnetic properties of the one-dimensional Hubbard model with a hardcore interaction on a ring (periodic boundary conditions) are investigated. At finite temperatures it is shown to behave up to exponentially small corrections as a pure paramagnet. An explicit expression for the ground-state degeneracies is derived. The eigenstates of this model are used to perform a perlurbational treatment for large but finite interactions. In first order inU
1 an effective Hamiltonian for the one-dimensional Hubbard model is derived. It is the Hamiltonian of the one-dimensional Hcisenberg model with antiferromagnetic couplings between nearest neighbor spins. An asymptotic expansion for the ground-state energy is given. The results are valid for arbitrary densities of electrons. 相似文献
76.
C M Srivastava 《Pramana》1989,32(3):251-267
A theory of high temperature superconductivity in YBa2Cu3O7_δ compound has been developed on the basis of the momentum pairing of electrons through the relativistic Darwin interaction.
The transport behaviour of electrons is explained in terms of a mechanism of correlated electron transfer arising from the
electron-phonon coupling. A model Hamiltonian has been developed to describe the superconducting properties of the system.
This gives an energy gap which is higher than the BCS value. Attempts have been made to explain the absence of isotope effect,
the linear dependence of specific heat, the presence of larger temperature-independent paramagnetism in the normal phase and
the softening of some of the optic phonon modes observed in this system. 相似文献
77.
78.
Let G=(V(G),E(G)) be a graph. A (n,G, λ)‐GD is a partition of the edges of λKn into subgraphs (G‐blocks), each of which is isomorphic to G. The (n,G,λ)‐GD is named as graph design for G or G‐decomposition. The large set of (n,G,λ)‐GD is denoted by (n,G,λ)‐LGD. In this work, we obtain the existence spectrum of (n,P3,λ)‐LGD. © 2002 Wiley Periodicals, Inc. J Combin Designs 10: 151–159, 2002; Published online in Wiley InterScience ( www.interscience.wiley.com ). DOI 10.1002/jcd.10008 相似文献
79.
本文利用聚集型状态方程,克拉贝龙方程以及临界条件推出聚集活性参量方程.分析结果表明,医药的药理活性是可以用聚集活性参量予以定量表征.本文给出了某些医药的主要的药物成分,如氧化亚氮 乙醚、氯仿和水杨酸甲酯等嘛醉剂),一氧化氮(硝酸甘油)、乙醇胺(医药活性剂)和多巴胺(神经递质)的生物活性数据.实践经验表明,这些化学品分别在生命体的心血管系统、神经系统和免疫系统中起着重要的药理功能作用.这表明,本文研究的内容在医药学研究领域有其重要意义. 相似文献
80.
NMR screening techniques in drug discovery and drug design 总被引:7,自引:0,他引:7
Brian J. Stockman Claudio Dalvit 《Progress in Nuclear Magnetic Resonance Spectroscopy》2002,41(3-4):187-231