Electronic band structure of thorium hydrides: ThH2 and Th4H15

Shein, I. R.; Shein, K. I.; Medvedeva, N. I.; Ivanovskiĭ, A. L.

doi:10.1016/j.physb.2006.07.001

Cited by 25 publications

(27 citation statements)

References 23 publications

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“…10 In the pure solid state, such thorium hydride compounds as Th 4 H 15 , for example, form and behave as weak coupling semiconductors. 11 We report here the further investigation of thorium metal atom reactions with molecular hydrogen in solid neon and pure hydrogen during condensation at 4 K. The ThH 2 and ThH 4 hydrides and the super dihydrogen thorium hydride complexes ThH 4 (H 2 ) x (x ) 1-4) are identified through infrared spectroscopy and quantum chemical calculations. Owing to the unique chemistry of thorium, the structure of this complex is computed to be different from the uranium and tungsten analogues.…”

Section: Introductionmentioning

confidence: 99%

Infrared Spectra of ThH₂, ThH₄, and the Hydride Bridging ThH₄(H₂)_x (x = 1−4) Complexes in Solid Neon and Hydrogen

2008

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Laser-ablated Th atoms react with molecular hydrogen to give thorium hydrides and their dihydrogen complexes during condensation in excess neon and hydrogen for characterization by matrix infrared spectroscopy. The ThH 2 , ThH 4 , and ThH 4 (H 2 ) x (x ) 1-4) product molecules have been identified through isotopic substitution (HD, D 2 ) and comparison to frequencies calculated by density functional theory and the coupled-cluster, singles, doubles (CCSD) method and those observed previously in solid argon. Theoretical calculations show that the Th-H bond in ThH 4 is the most polarized of group 4 and uranium metal tetrahydrides, and as a result, a strong attractive "dihydrogen" interaction was found between the oppositely charged hydride and H 2 ligands ThH 4 (H 2 ) x . This bridge-bonded dihydrogen complex structure is different from that recently computed for tungsten and uranium hydride super dihydrogen complexes but is similar to that recently called the "dihydrogen bond" (Crabtree, R. H. Science 1998H. Science , 282, 2000. Natural electron configurations show small charge flow from the Th center to the dihydrogen ligands.

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Section: Introductionmentioning

confidence: 99%

Infrared Spectra of ThH₂, ThH₄, and the Hydride Bridging ThH₄(H₂)_x (x = 1−4) Complexes in Solid Neon and Hydrogen

2008

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“…In the early theoretical studies, only the lattice parameters and bulk modulus of the actinide nitride series have been calculated by utilizing linear muffin-tin orbital (LMTO) method [6]. Although the electronic properties and chemical bonding in ThN have been recently calculated by Shein et al [7] through the fullpotential linear-augmented-plane-wave (FLAPW) method, the study of the bonding nature of Th-N ionic/covalent character is still lacking. These facts, as a consequence, inhibit the fundamental understanding of thorium momonitride from basic point of view.…”

Section: Introductionmentioning

confidence: 99%

Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations

Wang

et al. 2011

Journal of Nuclear Materials

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Lattice parameter, electronic structure, mechanical and thermodynamic properties of ThN are systematically studied using the projector-augmented-wave method and the generalized gradient approximation based on the density functional theory. The calculated electronic structure indicates the important contributions of Th 6d and 5f states to the Fermi-level electron occupation. Through Bader analysis it is found that the effective valencies in ThN can be represented as Th +1.82 N −1.82 .Elastic constant calculations shows that ThN is mechanically stable and elastically anisotropic.Furthermore, the melting curve of ThN is presented up to 120 GPa. Based on the phonon dispersion data, our calculated specific heat capacities including both lattice and conduction-electron contributions agree well with experimental results in a wide range of temperature.

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“…Until now the elastic properties, which relate to various fundamental solidstate properties such as interatomic potentials, equation of state, phonon spectra, and thermodynamical properties, are unknown for ThH 2 and Th 4 H 15 . In addition, although the electronic properties as well as the chemical bonding in thorium hydrides have been calculated recently by Shein et al 2 through the full-potential LAPW (FLAPW) method, the study of the bonding nature of Th−H bond involving its mixed ionic/covalent character is still lacking. These facts, as a consequence, inhibit deep understanding of thorium hydrides.…”

Section: Introductionmentioning

confidence: 99%

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

Wang

Zhang

Song

et al. 2010

Journal of Nuclear Materials

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We perform first-principles calculations of the structural, electronic, mechanical, and thermodynamic properties of thorium hydrides (ThH2 and Th4H15) based on the density functional theory with generalized gradient approximation. The equilibrium geometries, the total and partial densities of states, charge density, elastic constants, elastic moduli, Poisson's ratio, and phonon dispersion curves for these materials are systematically investigated and analyzed in comparison with experiments and previous calculations. These results show that our calculated equilibrium structural parameters are well consistent with experiments. The Th−H bonds in all thorium hydrides exhibit weak covalent character, but the ionic properties for ThH2 and Th4H15 are different due to their different hydrogen concentration. It is found that while in ThH2 about 1.5 electrons transfer from each Th atom to H, in Th4H15 the charge transfer from each Th atom is around 2.1 electrons. Our calculated phonon spectrum for the stable body-centered tetragonal phase of ThH2 accords well with experiments. In addition we show that ThH2 in the fluorite phase is mechanically and dynamically unstable.

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Electronic band structure of thorium hydrides: ThH2 and Th4H15

Cited by 25 publications

References 23 publications

Infrared Spectra of ThH₂, ThH₄, and the Hydride Bridging ThH₄(H₂)_x (x = 1−4) Complexes in Solid Neon and Hydrogen

Infrared Spectra of ThH₂, ThH₄, and the Hydride Bridging ThH₄(H₂)_x (x = 1−4) Complexes in Solid Neon and Hydrogen

Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

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Electronic band structure of thorium hydrides: ThH2 and Th4H15

Cited by 25 publications

References 23 publications

Infrared Spectra of ThH2, ThH4, and the Hydride Bridging ThH4(H2)x (x = 1−4) Complexes in Solid Neon and Hydrogen

Infrared Spectra of ThH2, ThH4, and the Hydride Bridging ThH4(H2)x (x = 1−4) Complexes in Solid Neon and Hydrogen

Electronic structures, mechanical and thermodynamic properties of ThN from first-principles calculations

Structural, mechanical, thermodynamic, and electronic properties of thorium hydrides from first-principles

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Product

Resources

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Infrared Spectra of ThH₂, ThH₄, and the Hydride Bridging ThH₄(H₂)_x (x = 1−4) Complexes in Solid Neon and Hydrogen

Infrared Spectra of ThH₂, ThH₄, and the Hydride Bridging ThH₄(H₂)_x (x = 1−4) Complexes in Solid Neon and Hydrogen