Magnetic properties of Cr2On− clusters: A theoretical study

Paul, S.; Misra, Anirban

doi:10.1016/j.theochem.2008.10.039

Cited by 16 publications

(20 citation statements)

References 31 publications

(31 reference statements)

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“…Also Cr ). 8,9,43 In this work, we find small antiferromagnetic spin moments on the oxygen atoms in Cr 2 O 2 + and Cr 3 O 3 + . Coupling between the chromium and oxygen sites in these clusters occurs through the hybridization between Cr 3d and O 2p orbitals.…”

Section: ■ Results and Discussionsupporting

confidence: 51%

“…Coupling between the chromium and oxygen sites in these clusters occurs through the hybridization between Cr 3d and O 2p orbitals. Such an orbital interaction is known as superexchange, and it enhances the parallel spin coupling between chromium atoms. ,, Figure pictorially provides the total density of states (TDOS) and partial density of states (PDOS) of Cr 3 O 3 + and Cr 3 O + . In the case of Cr 3 O 3 + , the PDOS (Figure c) reveals, particularly for the alpha occupied orbitals, strong hybridization between the chromium 3 d and the oxygen 2p orbitals in the −15.0 to −9.0 eV range (−9.0 eV is the energy of the HOMO).…”

Section: Results and Discussionmentioning

confidence: 99%

“…Such an orbital interaction is known as superexchange, and it enhances the parallel spin coupling between chromium atoms. 8,9,43 + clusters disclose ferrimagnetic magnetic behavior, in which one of chromium atoms has its magnetic moment in the reverse direction of the others. By analyzing interaction between the two closest chromium atoms in the C s isomer of Cr 3 O + , bonding-like features are found between those two chromium atoms (see Figure S14).…”

Section: ■ Results and Discussionmentioning

confidence: 99%

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Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters

et al. 2018

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The physical and chemical properties of transition metal oxide particles result from the subtle interplay between atomic ordering and electronic structure, the latter being determined by a complex interaction between the partially filled d subshell of the transition metal atoms and the oxygen 2p orbitals. In this article, the geometric ground state structures of several experimentally synthesized cationic chromium oxide clusters Cr m O + n (m = 2, 3, 4; n ≤ m) are characterized through infrared photodissociation spectroscopy on cluster-rare gas atom complexes in combination with quantum chemical calculations. Computational analysis of the electronic and magnetic properties of the identified isomers demonstrated that the magnetic configuration of the clusters varies with the size and oxidation state. Superexchange interaction causes ferromagnetic coupling in Cr 2 O + 2 and Cr 3 O + 3 , while 3d-3d bonding-like interaction between two chromium atoms underlies ferrimagnetic behavior in Cr 3 O + , Cr 3 O + 2 , and Cr 4 O + 4. The highest possible total magnetic moments are obtained in suboxides that have Cr−O−Cr bridges with a unique oxygen atom between each pair of Cr atoms. The addition of more oxygen atoms enhances the delocalization of the Cr 3d electrons and reduces the magnetic moment.

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Section: ■ Results and Discussionsupporting

confidence: 51%

Section: Results and Discussionmentioning

confidence: 99%

Section: ■ Results and Discussionmentioning

confidence: 99%

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Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters

et al. 2018

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“…Magnetic behavior of chromium oxide clusters is highly sensitive to changes in stoichiometric composition and charge and therefore can be tailored as desired. In particular, small dichromium oxide clusters Cr 2 O n − were found to possess 25 ferromagnetic lowest total energy states, whereas the lowest total energy states of neutral Cr 2 O n are antiferromagnetic 26 for small n values.…”

Section: Introductionmentioning

confidence: 99%

Transitions from Stable to Metastable States in the Cr₂O_n and Cr₂O_n^– Series, n = 1–14

et al. 2017

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The geometrical and electronic structures of the CrO and CrO clusters are computed using density functional theory with a generalized gradient approximation in the range of 1 ≤ n ≤ 14. Local total spin magnetic moments, polarizabilities, binding energies per atom, and energies of abstraction of O and O are computed for both series along with electron affinities of the neutrals and vertical detachment energies of the anions. In the lowest total energies states of CrO, CrO, CrO, CrO, CrO, CrO, and CrO, total spin magnetic moments of the Cr atoms are quite large and antiferromagnetically coupled. In the rest of the series, at least one of the Cr atoms has no spin-magnetic moment at all. The computed vertical electron-detachment energies of the CrO are in good agreement with experimental values obtained in the 1 ≤ n ≤ 7 range. All neutral CrO possess electron affinities larger than the electron affinities of halogen atoms when n > 6 and are thus superhalogens. It is found that the neutrals and anions are stable with respect to the abstraction of an O atom in the whole range of n considered, whereas both neutrals and anions became unstable toward the loss of O for n > 7. The polarizability per atom decreases sharply when n moves from one to four and then remains nearly constant for larger n values in both series. The largest members in both series, CrO and CrO, possess the geometrical structures of the Cr(O) type by analogy with monochromium Cr(O).

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“…An effective way to modify and control magnetic properties of transition metal clusters is to add an electronegative element, such as oxygen. Indeed, total spin magnetic moments of small chromium oxide clusters (Cr 2 O n , n = 1–3 − and Cr 3 O n + , n = 0–5) were found to be strongly dependent on the number of oxygen atoms. Superexchange-type interactions, 3d–3d bonding-like interactions, and 3d–2p delocalization were found to dominate the magnetic evolution of these clusters.…”

Section: Introductionmentioning

confidence: 99%