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泡利不相容原理吗这是？它怎么影响界面的结构呢？？？求指教 已有2人参与
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The 1 ML Ag/MgO (1 0 0) shows the weakest binding of the interface, probably due to the dominant Pauli repulsive interaction between the Ag film and the MgO substrate。 泡利不相容原理吗这是？它怎么影响界面的结构呢？？？求指教 |
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Pauli principle causes same spin electrons to repel; a parameterization Consider localized electrons in a solid. One way to interpret the Pauli principle's effect is to imagine that the electrons have finite extent and are prevented from intersecting each other, like hard spheres. Compressing the solid causes the electrons to squeeze together and shrink, increasing their kinetic energy. This increase in kinetic energy manifests itself in a force resisting compression of the solid. This repulsive force is the dominant interaction between neutral molecules at short range -- it is the basis of the steric effect in chemistry, it prevents stars from collapsing, and prevents the reader from falling through the earth. Electrons do not have finite extent, of course, and even same spin electrons can interpenetrate each other. A more rigorous way to understand the origin of Pauli repulsion, outlined by Wilson and Goddard [22], is to compare the kinetic energy of an antisymmetrized product wavefunction with that of a Hartree product. In a Hartree product, the kinetic energy of the wavefunction is the sum of the orbital kinetic energies. In an antisymmetrized product, the kinetic energy is the sum of orthogonalized orbital kinetic energies; this mathematical simplification is the reason theorists often work in a basis of orthogonal molecular orbitals. Hence we can approximate the Pauli energy as the kinetic energy difference between orthogonalized versus non-orthogonalized orbitals. 详细了解可以参考该网页： http://www.wag.caltech.edu/home/jsu/Thesis/node20.html |
6楼2014-04-11 22:20:55
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