Electronic structures of 4d transition metal monoxides by density functional theory |
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| Authors: | P Song W Guan C Yao Z M Su Z J Wu J D Feng L K Yan |
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| Institution: | (1) Faculty of Chemistry, Institute of Functional Material Chemistry, Northeast Normal University, Changchun, 130024, People’s Republic of China;(2) Key Laboratory of Rare Earth Chemistry and Physics, Changchun Institute of Applied Chemistry, Chinese Academy of Sciences, Changchun, 130022, People’s Republic of China |
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| Abstract: | Bond distances, dissociation energies, ionization potentials and electron affinities of 4d transition metal monoxides from
YO to CdO and their positive and negative ions were studied by use of density functional methods B3LYP, BLYP, B3PW91, BPW91,
B3P86, BP86, SVWN, MPW1PW91 and PBE1PBE. It was found that calculated properties are highly dependent on the functionals employed,
especially for dissociation energy. For most neutral species, pure density functionals BLYP, BPW91 and BP86 have good performance
in predicting dissociation energy than hybrid density functionals B3LYP, B3PW91 and B3P86. In addition, BLYP gives the largest
bond distance compared with other density functional methods, while SVWN gives shortest bond distance, largest dissociation
energy and electron affinity. For the ground state, the spin multiplicity of the charged species can be obtained by ± 1 of
their corresponding neutral species. |
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| Keywords: | Density functional theory Dissociation energy Ionization potential Electron affinity |
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