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- W1979583728 abstract "The electronic and atomic structures of supercritical fluid selenium are investigated by means of ab initio molecular dynamics simulations using the fully-spin-polarized and generalized-gradient-corrected density functional theory. It is shown that the calculated structure factors are in good agreement with recent X-ray diffraction experiments over a wide range of temperature and pressure. It is demonstrated how fluid Se changes from the chain structure to an assembly of Se2 dimers with decreasing density in the supercritical region. The relation between the structural change and the spatial distribution of the spin density is discussed." @default.
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- W1979583728 date "2002-10-01" @default.
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- W1979583728 title "Electronic and atomic structures of supercritical fluid selenium: ab initio molecular dynamics simulations" @default.
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- W1979583728 doi "https://doi.org/10.1016/s0022-3093(02)01688-5" @default.
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