密度泛函理论研究CeSin(n = 1~8)的结构与性质
Study on the Structures and Properties of CeSin (n = 1 - 8) with Density Functional Theory
Abstract: The geometries of CeSin (n = 1 - 8) were studied by means of the B3LYP method in combination with small core ECP28MWB basis sets of the rare earth metals. The ground state structures of CeSin (n = 1 - 8) clusters were reported. The properties of relative stabilities, magnetic moments, charge distributions and dipole moments were analyzed. The results revealed that the ground state structures of CeSin (n = 1 - 8) can be regarded as being derived from the lowest-energy structure of Sin+1 by replacing a Si atom with a Ce atom. The ground state of all of these is triplet with the exception of CeSi, which is quintet. The Ce atom is electron donor and the Sin cluster is electron acceptor. The 4f electrons of Ce atom have little changes. The main change is that the 6s electrons of Ce atom transfer to 5d orbitals and Sin clusters. Dissociation energies showed that CeSi2, CeSi5 and CeSi8 are more stable, and CeSi4 and CeSi7 are less stable. The dipole moments of CeSi are maximal and the dipole moments of CeSi8 are minimal. The majority of total magnetic moments of CeSin are contributed by Ce atom.
文章引用: 张晓杰 , 杨桔材 (2014) 密度泛函理论研究CeSin(n = 1~8)的结构与性质。 物理化学进展， 3， 25-32. doi: 10.12677/JAPC.2014.34004
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