On the SmCo Dimer: A Detailed Density Functional Theory Analysis

Date

2010-02-04

Author

Oymak, Hueseyin
Erkoç, Şakir

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Making use of 21 different exchange-correlation functionals, we performed density functional theory calculations, within the effective core potential level, to investigate some spectroscopic and electronic features of the SmCo dimer in its ground state. A particular emphasis was placed on the (spin) multiplicity of SmCo. Most of the functionals under discussion unanimously agreed that the multiplicity of SmCo should be 10. It was observed that the nature of interaction between Sm and Co atoms to form the SmCo dirtier can be described, to a good approximation, by a Lennard-Jones curve. For the multiplicity value 10, the binding energy D, was seen to be in the range 1.08-1.77 eV, while the equilibrium separation distance and the fundamental frequency were found to be r(e) = 2.975 +/- 0.035 angstrom and omega(e) = 120 +/- 10 cm(-1), respectively.

Subject Keywords

Physical and Theoretical Chemistry

URI

https://hdl.handle.net/11511/56776

Journal

JOURNAL OF PHYSICAL CHEMISTRY A

DOI

https://doi.org/10.1021/jp908792f

Collections

Department of Physics, Article

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Citation Formats

H. Oymak and Ş. Erkoç, “On the SmCo Dimer: A Detailed Density Functional Theory Analysis,” JOURNAL OF PHYSICAL CHEMISTRY A, pp. 1897–1905, 2010, Accessed: 00, 2020. [Online]. Available: https://hdl.handle.net/11511/56776.