A theoretical study of the electronic structure of transition‐element carbides MnC (M=Fe, Ni, Cu, n=1, 5; and M=Ti, n=1, 7) and their interactions with an O atom by DFT methods

Sosa, Ramón M.; Gardiol, Patricia; Beltrame, Gerardo

doi:10.1002/(sici)1097-461x(1997)65:5<919::aid-qua55>3.3.co;2-q

Cited by 4 publications

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“…This study describes more than one spin state of these diatomic TM systems, where possible. We compare our results with available ab initio WFT results21–26, 28–35, 38–40, 42, 55–58 due to the lack of experimental data. Besides WFT and experimental data, Table I also includes other DFT predictions made by Gutsev et al20.…”

Section: Resultsmentioning

confidence: 99%

Dissociation curves and binding energies of diatomic transition metal carbides from density functional theory

Goel

Masunov

2011

Int J of Quantum Chemistry

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ABSTRACT:The computational description of the catalytic processes on the surface of transition metals (TMs) requires methods capable of accurate prediction of the bond forming and breaking between the atoms of metal and other elements. In our previous report [Goel and Masunov, J Chem Phys, 129, 214302, 2008], we studied TM hydrides and found that Boese-Martin functional for kinetics (BMK) combined with broken symmetry approach described dissociation process more accurately than multireference wavefunction theory (WFT) methods and some other functionals. Here, we investigate the binding energy, geometry, electronic structure, and potential energy curves for diatomic TM carbides using several exchange-correlation functionals. The functionals that include explicit dependence on the kinetic energy density (s-functionals) are considered, among others. We have found M05-2x performance to be the best, followed by BMK, when compared with experimental and high level WFT energetics. This agreement deteriorates quickly for other functionals when the fraction of the Hartree-Fock exchange is decreased. Scalar relativistic corrections yield mixed results for bond lengths and bond energies. The natural bond orbital analysis provides useful insight in description of stable spin state over others in these diatomics.

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Section: Resultsmentioning

confidence: 99%

Dissociation curves and binding energies of diatomic transition metal carbides from density functional theory

Goel

Masunov

2011

Int J of Quantum Chemistry

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“…Whereas the characterization of TMCs by means of experimental techniques is quite complicated; theoretical and computational studies emerge as a natural alternative to get results and conclusions about these systems with enough accuracy. In consequence, binary iron‐carbon clusters have become an object of study thanks to the progress in theoretical methods . Several methodologies, most of them within the density functional theory (DFT), have been used for many years to study clusters made of pure iron, iron oxide, and iron‐carbon .…”

Section: Introductionmentioning

confidence: 99%

“…In consequence, binary iron-carbon clusters have become an object of study thanks to the progress in theoretical methods. [39][40][41] Several methodologies, most of them within the density functional theory (DFT), have been used for many years to study clusters made of pure iron, [12,[42][43][44] iron oxide, [45][46][47][48] and iron-carbon. [20,21,[49][50][51][52][53][54][55][56][57][58][59][60][61] Recently, Zheng et al [21] did an exhaustive and chronological review of the methodologies used during the last two decades for neutral binary ironcarbon clusters.…”

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confidence: 99%

Small binary iron‐carbon clusters with persistent high magnetic moments. A theoretical characterization

Limon

Miralrio

Castro

2019

Int J of Quantum Chemistry

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Characterization of the structural and electronic properties of binary iron‐carbon clusters composed by six iron atoms and with up to nine carbon atoms was carried out with density functional theory calculations. Neutral, cations (q = +1), and anions (q = −1), some of them experimentally detected, were studied. The formation of dimers and trimers of carbon atoms over the iron surface were preferred. Moreover, some large carbon chains, with up to five atoms, were determined. High spin states emerged for the ground states, with multiplicities above 16, for all clusters independently of the number of carbon atoms attached to the iron core. All neutral clusters were stable because fragmentation (into carbon chains), dissociation (of a single carbon atom), and detachment of all carbons need high amounts of energy. Reactive species were defined by small HOMO‐LUMO gaps. Charge transfer, to the carbon atoms, increased as the carbon content increased, producing, for some cases, an even‐odd behavior for the magnetic moment of the Fe6Cn particles.

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“…4 Perhaps this is the reason why ab initio calculations on the M-C series are not abundant. 2,4 Indeed, we are aware of only three ab initio [5][6][7] and one density functional ͑DFT͒ study 8 on the FeC molecule.…”

Section: Introductionmentioning

confidence: 99%

Theoretical investigation of iron carbide, FeC

Tzeli

Mavridis

2002

The Journal of Chemical Physics

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Employing multireference variational methods ͑MRCI͒, we have constructed full potential-energy curves for the ground state (X 3 ⌬) and forty excited states of the diatomic carbide, FeC. For all states we report potential-energy curves, bond lengths, dissociation energies, dipole moments, and certain spectroscopic constants, trying at the same time to get some insight on the bonding mechanisms with the help of Mulliken populations and valence-bond-Lewis diagrams. For the X 3 ⌬ state at the MRCI level of theory, we obtain a dissociation energy D e ϭ86.7 kcal/mol at a bond length r e ϭ1.581 Å. These values compare favorably to the corresponding experimental ones, D e ϭ91.2Ϯ7 ͑upper limit͒ kcal/mol and r e ϭ1.5924 Å. The first excited state ( 1 ⌬) is predicted to be 9.7 kcal/mol above the X-state as compared to an experimental value of 9.786 kcal/mol.

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A theoretical study of the electronic structure of transition‐element carbides MnC (M=Fe, Ni, Cu, n=1, 5; and M=Ti, n=1, 7) and their interactions with an O atom by DFT methods

Cited by 4 publications

References 0 publications

Dissociation curves and binding energies of diatomic transition metal carbides from density functional theory

Dissociation curves and binding energies of diatomic transition metal carbides from density functional theory

Small binary iron‐carbon clusters with persistent high magnetic moments. A theoretical characterization

Theoretical investigation of iron carbide, FeC

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