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
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/ν2L, where L is the cylinder length, scales with Reynolds number R and gap width η, G = 1.46η3/2(1 - η)-7/4R3/2. 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
RSMR experiments with57Fe radiation were performed on myoglobin. An areasensitive detector was employed for simultaneous angular dependent collection of the scattered quanta up to a maximum angle 2θ of 17‡. Experimental data of polycrystalline and lyophilized myoglobin are compared with computer calculations of the scattering which are based on the atomic coordinates determined by X-ray structure analysis. Special attention has been paid to the influence of coherence effects from collectively moving parts of the protein. A simple model is introduced in order to take into account these segmental motions. Our first results indicate that the sizes of collectively moving segments are comparable with spheres of about 6 å in diameter in dry myoglobin. In myoglobin crystals, where the molecules are surrounded by large hydration shells, the movements appear to be correlated in segments with sizes comparable to helices.
In agreement with the Kohn theorem the relative motion (rel) of three electrons in a two-dimensional parabolic trap separates
from the centre-of-mass (CM) motion. By introducing new coordinates the Hamiltonian for relative motion in the approximation
of non-interacting electrons can be taken to the normal form. The eigenstates of the normalized Hamiltonian are products of
the Fock-Darwin states for normal modes. The energy levels for relative motion are obtained by diagonalizing the exact Hamiltonian
in the eigenbasis for the non-interacting case. In this basis the interaction matrix elements can be obtained in the analytical
form. Since the rank of the Hamiltonian matrix is significantly reduced, the calculations are faster and more accurate than
those for the full (CM + rel) motion. This advantage is especially important for the calculations of excited states and the
analysis of energy spectra. 相似文献
Squalene-2,3-epoxide: lanosterol cyclase was purified from rat liver in five steps as a soluble and homogeneous protein. The purified enzyme showed a single band on SDS-polyacrylamide gel electrophoresis with a molecular weight of 75 kD. In its native state it behaved as a homo-dimer. The isoelectric point of 5.5 and the apparent Km value for (3S)-squalene-epoxide of 55 microM were estimated for the cyclase. 相似文献
Cognitive style refers to differences that can be perceived in individuals due to differing cognitive structures. There has been a large amount of research on how cognitive style affects managerial decision-making, particularly in the context of management information systems, but little or no attempt to relate these findings to operational research. This paper reviews the findings of cognitive-style research from the perspective of operational research, and draws a number of useful inferences concerning the matching of OR aids to managers, the presentation of information and recommendations, the use and acceptance of OR, and the structure of OR groups. Further, it is argued that cognitive-style findings help to give a justification to the move towards ‘soft’ approaches to analysis. 相似文献
The objective of this research is to evaluate a new methodology, data envelopment analysis (DEA), as a tool for measuring and evaluating the operational efficiency of US Air Force organizations. This study involves the application of DEA to locate possible inefficiencies in the performance of US Air Force real-property maintenance activities. Dynamic behaviour, as exhibited via window analyses, is reviewed along with static counterparts. The testing was done in close coordination with Air Force officials, who reviewed the results for accuracy, validity and relevance. We conclude that this type of efficiency analysis does have value for the Air Force, where it can serve as a guide to auditors, budget programmers, managers and others in measuring, evaluating and enhancing operational efficiency. 相似文献
This paper addresses a problem common to all railway networks. Given a fixed train timetable and locomotives (or other forms of traction) of various types, each train must be allocated a locomotive. This paper examines the use of stochastic algorithms for such a problem. Two types of algorithm are used—a simple ‘local improvement’ method, performed successively from randomly chosen starting points, and a ‘simulated annealing’ approach. Both are found to give considerably better results than a deterministic method in current use, and the annealing approach is probably the better stochastic method. 相似文献
A nonlinear, compressible, non-isothermal gravity wave model that involves photochemistry is used to study the effects of gravity wave on atmospheric chemical species distributions in this paper. The changes in the distributions of oxygen compound and hydrogen compound density induced by gravity wave propagation are simulated. The results indicate that when a gravity wave propagates through a mesopause region, even if it does not break, it can influence the background distributions of chemical species. The effect of gravity wave on chemical species at night is larger than in daytime. 相似文献