Density functional embedding approach to the Mn impurities in NaBr crystals

Quintanar, Carlos; Garcia, Marco; Martinez, Mayra; Castro, Miguel; Boldú, J. L.; Muoz, Eduardo; Taylor, Peter R.

doi:10.1002/1097-461x(2000)79:1<34::aid-qua5>3.0.co;2-c

Cited by 2 publications

(1 citation statement)

References 38 publications

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“…We report the results for the MgO(100)‐CO adsorption energy, and the CO distance obtained when the CO was described using the DZVP basis (621/41/1*) for carbon and oxygen (seven shells), and when it was described using the IGLO‐III basis sets (5111111/211111/11) for carbon and oxygen (15 shells). Although IGLO basis sets are used to calculate properties involving an external magnetic field, which is not our case, it has been empirically proven that IGLO basis sets are sensitive to changes in geometry 47 and perform well in the calculation of geometrical properties 48.…”

Section: Quantum Chemical Methodsmentioning

confidence: 99%

Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach

Quintanar

Caballero

Castaño

2005

Int J of Quantum Chemistry

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ABSTRACT:We investigated the adsorption of carbon monoxide on the MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces, using an ab initio density functional cluster embedding approach. The relaxation and rumpling of the MgO surface were explored through potential energy curves. Then, the Mg adsorption site of sharp and rumpled surfaces was studied. Both local density and generalized gradient approximations were employed, and the orbitals were expanded as Gaussian atom-centered orbitals. It was found that the surface relaxes bulkward ϳ1.4%, but Mg ions displace more toward the bulk than the oxygen ions, producing a surface rumpling of ϳ0.95%. The energy obtained for CO adsorption on the pure MgO surface with the generalized gradient approximation using the Perdew-Wang (PW86) functional was as large as 1.6 kcal/mol. Finally, for all the systems studied in this work, the relaxed-rumpled surfaces showed a surface-CO adsorption energy larger than the sharp surfaces.

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Section: Quantum Chemical Methodsmentioning

confidence: 99%

Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach

Quintanar

Caballero

Castaño

2005

Int J of Quantum Chemistry

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Density-functional study ofS2−defects in alkali halides

et al. 2002

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Density-functional methods, as implemented in the Amsterdam Density Functional program, are used to calculate the electron paramagnetic resonance ͑EPR͒ and electron nuclear double resonance ͑ENDOR͒ parameters of the S 2 Ϫ defect in a halide monovacancy in various alkali halides (M Z:M ϭNa, K, Rb and ZϭCl, Br, I͒ lattices. The calculations were performed on cluster in vacuo models for the defect and its lattice surroundings, involving up to 88 atoms in order to limit boundary effects. For all M Z lattices, the calculated g and 33 S hyperfine tensors of the S 2 Ϫ molecular ion are in very good agreement with the available EPR data, explicitly supporting the monovacancy model for the defect. In addition, computational results for the principal superhyperfine and quadrupole values and axes of the nearest shells of M ϩ and Z Ϫ ions are compared with experimental ENDOR data. The merits and shortcomings of the applied cluster in the vacuo method are critically evaluated.

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Density functional embedding approach to the Mn impurities in NaBr crystals

Cited by 2 publications

References 38 publications

Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach

Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach

Density-functional study ofS2−defects in alkali halides

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