2006
DOI: 10.1021/jp061794s
|View full text |Cite
|
Sign up to set email alerts
|

Electron Correlation Effects in the Fe Dimer

Abstract: The potential energy surface of the Fe dimer is investigated on the basis of density functional theory in the generalized gradient approximation (GGA). Electron correlation effects are taken into account explicitly within the GGA+U approach. We find a value of 2.20 eV for the Coulomb repulsion parameter U to describe the Fe dimer best, yielding a 9 Σ g -ground state with an interatomic separation of 2.143 Å. Agreement of the associated vibrational frequency, binding energy, ionization potential, and electron a… Show more

Help me understand this report

Search citation statements

Order By: Relevance

Paper Sections

Select...
1
1
1
1

Citation Types

2
20
0
4

Year Published

2008
2008
2015
2015

Publication Types

Select...
6
1
1

Relationship

0
8

Authors

Journals

citations
Cited by 20 publications
(26 citation statements)
references
References 41 publications
2
20
0
4
Order By: Relevance
“…A similar result for Fe 2 has been obtained by Rollmann et al. 42 The authors have shown that explicit consideration of the on-site Coulomb repulsion within the GGA+U has a strong effect on the potential energy surface of Fe 2 and also larger Fe clusters.…”
Section: Isolated Magnetic Clusterssupporting
confidence: 84%
“…A similar result for Fe 2 has been obtained by Rollmann et al. 42 The authors have shown that explicit consideration of the on-site Coulomb repulsion within the GGA+U has a strong effect on the potential energy surface of Fe 2 and also larger Fe clusters.…”
Section: Isolated Magnetic Clusterssupporting
confidence: 84%
“…Our results for relative state energies ∆E, equilibrium internuclear distance r e , and harmonic vibrational frequencies ω e are given in Tables 4-9, where they are also compared to previous theoretical 15,[87][88][89][90][91][92] and experimental [93][94][95] results. A point of special interest is the comparison to DFT+U 19,96 calculations, 15,92 in particular PBE+U, where +U denotes a Hubbard-like 96 correction, carried out with a plane wave (PW) basis.…”
Section: Resultsmentioning
confidence: 79%
“…69,86 Relativistic effects should be included for quantitative comparison with experiment, but one of our main goals here was to compare to previous theoretical calculations, which all neglected relativistic effects. 15,[87][88][89][90][91][92] It should also be noted that in NWChem, while analytical gradients are available for open-shell DFT, analytical Hessians are not. Therefore, the DFT harmonic vibrational frequencies ω e were calculated by numerical central differences.…”
Section: Methodsmentioning
confidence: 99%
“…[33]) and DFT+U (see, for example, Refs. [34][35][36]) approximations. Unfortunately, the experimental data on such small clusters is rather limited [29,30,37], though it is sufficient for estimation of the validity of the DMFT approximation.…”
Section: Application Of Nanodmft To Small Fe and Fept Clustersmentioning
confidence: 99%