The structural and electronic properties of small osmium clusters (2–14): A density functional theory study

Takahashi, Keisuke; Isobe, Shigehito; Ohnuki, Somei

doi:10.1016/j.cplett.2012.10.055

Cited by 11 publications

(17 citation statements)

References 33 publications

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“…PBE overestimates the Compared to other transition metal dimers, there are fewer theoretical studies on Os 2 . Due to its multiconfigurational character, the predictions depend strongly on the choice of functional and basis set, with the calculated ground state being either 7 Δ u or a 5 Π u [52][53][54][55]. In addition to a KS-DFT study, Kim et al55 reported CASSCF, CASPT2, MRMP2, and MRCI wave function results…”

mentioning

confidence: 97%

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re₂Cl₈^2–

Carlson

Truhlar

Gagliardi

2015

J. Chem. Theory Comput.

110

178

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We extend the on-top density functional of multiconfiguration pair-density functional theory (MC-PDFT) to include the gradient of the on-top density as well as the gradient of the density. We find that the theory is reasonably stable to this extension; furthermore, it provides improved accuracy for molecules containing transition metals. We illustrate the extended on-top density functionals by applying them to Cr2, Cu2, Ag2, Os2, and Re2Cl8(2-) as well as to our previous database of 56 data for bond dissociation energies, barrier heights, reaction energies, proton affinities, and the water dimer. The performance of MC-PDFT is comparable to or better than that of CASPT2.

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mentioning

confidence: 97%

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re₂Cl₈^2–

Carlson

Truhlar

Gagliardi

2015

J. Chem. Theory Comput.

110

178

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“…The structural data for small Os clusters was calculated in a previous study with the same code and was used in this study. 27 The ground state structures of Os n (n ¼ 1-9) have very similar atomic congurations to the Ru n (n ¼ 1-9) clusters, which grow towards cubic-like structures. This could be attributed to the fact that the average bond lengths of Os and Ru clusters are nearly identical.…”

Section: Resultsmentioning

confidence: 98%

The stabilization of Fe, Ru, and Os clusters upon hydrogenation

2013

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The interaction of H 2 and small Fe, Ru, and Os clusters of up to nine atoms was investigated through the density functional theory. The ground state structures of H 2 adsorbed Fe, Ru, and Os clusters were explored by using the basin-hopping algorithm. Calculations indicate that Os clusters show relatively high stability and reactivities upon H 2 adsorption while bare and hydrogenated Fe clusters show relatively high magnetic moments. The thresholds upon stability change between bare and hydrogenated clusters were also discovered.

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“…In this work, we investigate the ground and excited states of Os 2 by quantum chemical calculation. To our knowledge, only three theoretical studies on Os 2 have been reported thus far . Wu et al investigated electronic states of Os 2 with various spin multiplicities using the density functional theory (DFT) with relativistic effective core potential (RECP) and showed that the ground state of Os 2 is a septet state without assigning the molecular term symbol of that state.…”

Section: Introductionmentioning

confidence: 99%

“…In contrast, hybrid functionals predicted that the ground state of Os 2 is a septet or even a nonet state (PBE0). Meanwhile, recent DFT calculations using GGA (PBE) with real‐space grid method predicted that the ground state of Os 2 is a quintet state . To summarize these results, the true ground state of Os 2 is still ambiguous.…”

Section: Introductionmentioning

confidence: 99%

Density functional and multiconfigurational ab initio study of the ground and excited states of Os₂

Kim

2014

Int. J. Quantum Chem.

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Multiconfigurational ab initio methods predict that the 5Πu state as the ground state instead of the 7Δu state. Although multiconfigurational perturbation theory correctly predicts the ground state, they overestimate the bond dissociation energy (BDE). Only multireference configuration interaction method can reasonably calculate the BDE. The spin‐orbit effect on the spectroscopic constants is not significant. The results calculated by density functional theory (DFT) vary significantly depending on the selection of a DFT functional. No DFT functional gives the same energy ordering as calculated by the second‐order multiconfigurational perturbation theory (CASPT2). The old generalized gradient approximations functionals are well suited for predicting the ground state and calculating the bond length and the vibrational frequency of Os2. According to the CASPT2 calculation, the ground state of Os2 has a quadruple bond. © 2014 Wiley Periodicals, Inc.

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The structural and electronic properties of small osmium clusters (2–14): A density functional theory study

Cited by 11 publications

References 33 publications

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re₂Cl₈^2–

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re₂Cl₈^2–

The stabilization of Fe, Ru, and Os clusters upon hydrogenation

Density functional and multiconfigurational ab initio study of the ground and excited states of Os₂

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The structural and electronic properties of small osmium clusters (2–14): A density functional theory study

Cited by 11 publications

References 33 publications

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re2Cl82–

The stabilization of Fe, Ru, and Os clusters upon hydrogenation

Density functional and multiconfigurational ab initio study of the ground and excited states of Os2

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Product

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Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re₂Cl₈^2–

Multiconfiguration Pair-Density Functional Theory: A Fully Translated Gradient Approximation and Its Performance for Transition Metal Dimers and the Spectroscopy of Re₂Cl₈^2–

Density functional and multiconfigurational ab initio study of the ground and excited states of Os₂