Magnetic switching in Cr  (x = 2–8) and its oxide cluster series

Shah, Esha V.; Roy, Debesh R.

doi:10.1016/j.jmmm.2017.10.084

Cited by 5 publications

(4 citation statements)

References 38 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…It was, for example, found that Cr n O 2 (n = 2−5) clusters of the same size but with a different geometric structure can have different magnetic properties and interactions. 14,15 Similar findings were reported for iron oxide clusters. For example, different magnetic states were predicted as lowest energy configuration of the neutral Fe 4 O 6 , although these isomers have similar geometries (T d versus slightly distorted T d symmetry), including a ferromagnetic state with a magnetic moment of 20 μ B , 16 a ferrimagnetic 10 μ B state, 17 and most recently a singlet state ( 1 A 2 , C 2v ).…”

Section: ■ Introductionsupporting

confidence: 82%

“…Besides the composition (chromium to oxygen atomic ratio), also the precise geometry of the cluster is important for the magnetic interaction. It was, for example, found that Cr n O 2 ( n = 2–5) clusters of the same size but with a different geometric structure can have different magnetic properties and interactions. , Similar findings were reported for iron oxide clusters. For example, different magnetic states were predicted as lowest energy configuration of the neutral Fe 4 O 6 , although these isomers have similar geometries ( T d versus slightly distorted T d symmetry), including a ferromagnetic state with a magnetic moment of 20 μ B , a ferrimagnetic 10 μ B state, and most recently a singlet state ( 1 A 2 , C 2 v ). , Therefore, it is important to identify the geometry of clusters produced in the experiment before assessing their magnetic ground state configurations.…”

Section: Introductionsupporting

confidence: 59%

See 1 more Smart Citation

Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters

et al. 2018

View full text Add to dashboard Cite

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.

show abstract

Section: ■ Introductionsupporting

confidence: 82%

Section: Introductionsupporting

confidence: 59%

Geometric Structures and Magnetic Interactions in Small Chromium Oxide Clusters

et al. 2018

View full text Add to dashboard Cite

show abstract

“…The molecular structures employed in representing chromium (III) oxide catalyst clusters or slabs were adopted from Compere et al [21] and was found to be in line with the clusters reported in other studies [22,23,24,25,26,27] while that of the probes and reactant was built to be in line with the molecular structure present in PubChem study, an approximation of the parameterized method 3 (PM3) of the semi-empirical theory was used to study the influence of foreign materials on the acidity of the chromium (III) oxide catalyst in a dehydrogenation process, using ammonia and pyridine (computationally) as molecular probes for the evaluation of the Lewis acidity of the sites. The suitability of some molecular descriptors as a potential substitute for using the probe's adsorption energies in the measurement of Lewis acidity (Ac) was evaluated.…”

Section: Choice Of Cluster Structuresmentioning

confidence: 99%

The Quantum Mechanics Calculation of Molybdenum and Tungsten Influence on the CrM-oxide Catalyst Acidity

Oyegoke

Dabai

Uzairu

et al. 2020

Hittite J. Sci. Eng.

View full text Add to dashboard Cite

P ropylene is one of the feedstocks in the petrochemical industries. It is commonly used as a precursor to producing important intermediates and products, such as isopropanol, polypropylene, propylene oxide, epichlorohydrin, and acrylonitrile [1,2]. Several researchers have investigated the challenges encountered in propylene production which includes searching ways of increasing catalyst selectivity for propylene and decreasing catalyst deactivations. In addressing this challenge, a density functional theory (DFT) calculation was employed by Yan et al. [3] to propose a radical mechanism for propane dehydrogenation over Ga 2 O 3 (100) where H abstraction by O(2) site was identified as a low energy barrier step. Ming et al. [4] employed DFT calculations to show that the introduction of tin into platinum catalyst lowers the energy barrier for propylene desorption and simultaneously increases the activation energy for propylene dehydrogenation, which has a positive effect on the selectivity of propylene production. Lauri et al. [5] also made related findings for the use of Pt-Sn catalyst, which lowered the coking rate while weakening the binding of propylene. Timothy [6] confirmed

show abstract

“…They have been recently examined for solar cells, 1 CO 2 dissociation, 2 activation of methane, 3 and magnetic and spintronic devices. 4 One of the common bulk forms of chromium oxide, CrO 2 , has a rutile structure and unusual metallic and ferromagnetic characteristics compared to most metal oxides, which are nonmetallic and antiferromagnetic. The well-established half-metallic property and highest spin polarization of CrO 2 over any other material 5–7 has attracted strong interest for spintronics and data storage.…”

Section: Introductionmentioning

confidence: 99%