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1.
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
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3.
A new speckle shearing interferometer with simple setup is proposed. The interferometer can be converted easily from a speckle referenced speckle pattern interferometer into a speckle shearing interferometer and vice versa. A beamsplitter and a mirror are used to generate the shear. The amount of shear can be adjusted by simply rotating the mirror. The costs involved are low and it is particularly useful for fast inspection in non-destructive testing of structural integrity. Both the theoretical studies of the method of measurement and the experimental results are presented. 相似文献
4.
Given a principal value convolution on the Heisenberg group Hn = Cn×R, we study the relation between its Laguerre expansion and the Fourier-Bessel expansion of its limit on Cn. We also calculate the Dirichlet kernel for the Laguerre expansion on the group Hn. 相似文献
5.
D. Yafaev 《Proceedings Mathematical Sciences》2002,112(1):245-255
We find an explicit function approximating at high energies the kernel of the scattering matrix with arbitrary accuracy. Moreover,
the same function gives all diagonal singularities of the kernel of the scattering matrix in the angular variables.
This paper is dedicated to Jean-Michel Combes on the occasion of his sixtieth birthday. 相似文献
6.
乌桕类可可脂结晶过程中表现体积变化 总被引:1,自引:0,他引:1
为了解乌桕类可可脂(CTCBE)缓冷结晶横向胀罐爆裂原因,研究CTCBE结晶过程中的膨胀特性,采用流体静力法测试了不同等温结晶条件下CTCBE结晶形成的表观密度和表观体积及其横纵向膨胀状况。结果表明,CTCBE缓冷结晶后形成外部和中部两个晶区。在5-25℃的各等温结晶范围内,当结晶温度增加时,外部结晶区域减小、表观密度变化不大;中部结晶区域增大、表观密度明显减小,CTCBE的表观体积、横向、纵向膨胀率均增大,膨胀横向大于纵向。进一步表明CTCBE在自然缓冷固化的表观体积根本上由其结晶温度决定。为有效防止横向胀罐,自然缓冷固化温度应低于10℃。 相似文献
7.
V.I. Kushch I. Sevostianov L. Mishnaevsky Jr 《International Journal of Solids and Structures》2008,45(18-19):5103-5117
The paper addresses the problem of calculation of the local stress field and effective elastic properties of a unidirectional fiber reinforced composite with anisotropic constituents. For this aim, the representative unit cell approach has been utilized. The micro geometry of the composite is modeled by a periodic structure with a unit cell containing multiple circular fibers. The number of fibers is sufficient to account for the micro structure statistics of composite. A new method based on the multipole expansion technique is developed to obtain the exact series solution for the micro stress field. The method combines the principle of superposition, technique of complex potentials and some new results in the theory of special functions. A proper choice of potentials and new results for their series expansions allow one to reduce the boundary-value problem for the multiple-connected domain to an ordinary, well-posed set of linear algebraic equations. This reduction provides high numerical efficiency of the developed method. Exact expressions for the components of the effective stiffness tensor have been obtained by analytical averaging of the strain and stress fields. 相似文献
8.
Subhashis Ghosal Tapas Samanta 《Annals of the Institute of Statistical Mathematics》1997,49(1):181-197
We study the asymptotic behaviour of the posterior distributions for a one-parameter family of discontinuous densities. It is shown that a suitably centered and normalized posterior converges almost surely to an exponential limit in the total variation norm. Further, asymptotic expansions for the density, distribution function, moments and quantiles of the posterior are also obtained. It is to be noted that, in view of the results of Ghosh et al. (1994, Statistical Decision Theory and Related Topics V, 183-199, Springer, New York) and Ghosal et al. (1995, Ann. Statist., 23, 2145-2152), the nonregular cases considered here are essentially the only ones for which the posterior distributions converge. The results obtained here are also supported by a simulation experiment. 相似文献
9.
10.
Electronic properties of model quantum-dot structures in zero and finite magnetic fields 总被引:1,自引:0,他引:1
H. Saarikoski E. Räsänen S. Siljamäki A. Harju M.J. Puska R.M. Nieminen 《The European Physical Journal B - Condensed Matter and Complex Systems》2002,26(2):241-252
We have computed electronic structures and total energies of circularly confined two-dimensional quantum dots and their lateral
dimers in zero and finite uniform external magnetic fields using different theoretical schemes: the spin-density-functional
theory (SDFT), the current-and-spin-density-functional theory (CSDFT), and the variational quantum Monte Carlo (VMC) method.
The SDFT and CSDFT calculations employ a recently-developed, symmetry-unrestricted real-space algorithm allowing solutions
which break the spin symmetry. Results obtained for a six-electron dot in the weak confinement limit and in zero magnetic
field as well as in a moderate confinement and in finite magnetic fields enable us to draw conclusions about the reliability
of the more approximative SDFT and CSDFT schemes in comparison with the VMC method. The same is true for results obtained
for the two-electron quantum dot dimer as a function of inter-dot distance. The structure and role of the symmetry-breaking
solutions appearing in the SDFT and CSDFT calculations for the above systems are discussed.
Received 16 October 2001 and Received in final form 17 January 2002 相似文献