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
We calculate the leading and next-to-leading logarithmic resummed distribution for the jet broadening in deep inelastic scattering,
as well as the power correction for both the distribution and mean value. A truncation of the answer at NLL accuracy, as is
standard, leads to unphysical divergences. We discuss their origin and show how the problem can be resolved. We then examine
DIS specific procedures for matching to fixed order calculations and compare our results to the data. One of the tools developed
for the comparison is an NLO parton distribution evolution code. When compared to PDF sets from MRST and CTEQ it reveals limited
discrepancies in both.
Received: 16 October 2001 / Published online: 12 April 2002 相似文献
In intonation research, prominence-lending pitch movements have either been described on a linear or on a logarithmic frequency scale. An experiment has been carried out to check whether pitch movements in speech intonation are perceived on one of these two scales or on a psychoacoustic scale representing the frequency selectivity of the auditory system. This last scale is intermediary between the other two scales. Subjects matched the excursion size of prominence-lending pitch movements in utterances resynthesized in different pitch registers. Their task was to adjust the excursion size in a comparison stimulus in such a way that it lent equal prominence to the corresponding syllable in a fixed test stimulus. The comparison stimulus and the test stimulus had pitches running parallel on either the logarithmic frequency scale, the psychoacoustic scale, or the linear frequency scale. In one-half of the experimental sessions, the test stimulus was presented in the low register, while the comparison stimulus was presented in the high register, and, conversely, for the other half of the sessions. The result is that, in all cases, stimuli are matched in such a way that the average excursion sizes in different registers are equal on the psychoacoustic scale. 相似文献
We show that the wave functions of a string with nontrivial topology of the world sheet should be considered as sections of line bundles over the space of conformal classes of Riemann surfaces. We construct a BRST operator for the case of arbitrary topology and give it a geometric interpretation.Translated from Zapiski Nauchnykh Seminarov Leningradskogo Otdeleniya Matematicheskogo Instituta im. V. A. Steklova AN SSSR, Vol. 169, pp. 107–121, 1988. 相似文献
We analyze diffusion from a periodic array of hemispherical droplets through a membrane. We find that the multiple sources do not interact strongly, even when the droplets are closely spaced, so that the flux through the membrane appears nearly additive. 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.
We describe a new algorithm which uses the trajectories of a discrete dynamical system to sample the domain of an unconstrained objective function in search of global minima. The algorithm is unusually adept at avoiding nonoptimal local minima and successfully converging to a global minimum. Trajectories generated by the algorithm for objective functions with many local minima exhibit chaotic behavior, in the sense that they are extremely sensitive to changes in initial conditions and system parameters. In this context, chaos seems to have a beneficial effect: failure to converge to a global minimum from a given initial point can often be rectified by making arbitrarily small changes in the system parameters. 相似文献