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101.
102.
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
103.
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
104.
105.
CeOs4Sb12晶体中由于导电电子与Ce3+ 4f1电子之间存在c-f杂化作用导致费米面附近存在能量间隙.这种c-f近藤相互作用和能量间隙是理解CeOs4Sb12物理性质,如近藤绝缘体行为、Ce3+磁矩在低温下猝灭以及重费米性等电、磁性质的关键.当用LAM-D中子谱仪对粉末CeOs4Sb12进行测量时,可以得到不同温度下CeOs4Sb12的非弹性中子散射谱.结果表明CeOs4Sb12中存在近藤相互作用,其作用强度为3.1 meV,证实了CeOs4Sb12为近藤绝缘体.中子测量得出CeOs4Sb12德拜温度为317 K.
关键词:
非弹性中子散射
填充式方钴矿
近藤绝缘体 相似文献
106.
A three-dimensional molecular dynamics (MD) model is utilized to investigate the effect of tool geometry on the deformation process of the workpiece and the nature of deformation process at the atomic-scale. Results show that different states exist between the atomic force microscope (AFM) pin tool and the workpiece surface, i.e. the non-wear state, the ploughing state, the state in which ploughing is dominant and the state in which cutting plays a key role. A relationship between the deformation process of the workpiece and the potential energy variation is presented. The potential energy variation of atoms in different deformed regions in the workpiece such as plastically deformed region, elastically deformed region and the mixed deformation region is different. The features of variations of potential energy are discussed. 相似文献
107.
Chong-Guang Cao Zhong-Peng Yang Xian Zhang 《Journal of Applied Mathematics and Computing》2002,10(1-2):101-109
We extend two inequalities involving Hadamard products of positive definite Hermitian matrices to positive semi-definite Hermitian matrices. Simultaneously, we also show the sufficient conditions for equalities to hold. Moreover, some other matrix inequalities are also obtained. Our results and methods are different from those which are obtained by S. Liu in [J. Math. Anal. Appl. 243:458–463(2000)] and B.-Y. Wang et al. in [Lin. Alg. Appl. 302–303: 163–172(1999)]. 相似文献
108.
The breakthrough and stoichiometric SO2 adsorption efficiencies of a biomass supported Na2CO3 system (80 wt %Na2CO3/straw) have reached 48.9% and 80.6% respectively at a desulfurization temperature of 80℃. 相似文献
109.
X. Dong 《Discrete and Computational Geometry》2002,27(1):85-97
We prove that the homotopy types of two naturally defined simplicial complexes are related in the following way: one is homotopy
equivalent to a multiple suspension of the canonical Alexander dual of the other. These simplicial complexes arise in free
resolutions of semigroup rings and modules. The relation between their homotopy types was conjectured by Reiner, and was suggested
by a homological consequence of a result due independently to Danilov and Stanley on canonical modules of normal semigroup
rings. Our proof is purely topological, and gives an alternative proof of their result. We also prove a generalization of
a result of Hochster saying that these rings are Cohen—Macaulay, and indicate a new proof of Ehrhart's reciprocity law for
rational polytopes.
Received October 3, 2000, and in revised form April 2, 2001, and May 10, 2001. Online publication November 7, 2001. 相似文献
110.