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Hydrides and Hydrogen in Metals-持续收集
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注：
1) 氢化物的电子结构计算及测试方法
2）声子谱的计算及测试方法
3）上述文献的持续收集
4） 大牛及其课题组J.H. Weaver
http://jhweaver.matse.illinois.edu/pubs.html
Hydrides and Hydrogen in Metals
Feature Articles:
D.L. Westlake, C.B. Satterthwaite, and J.H. Weaver, "Hydrogen in Metals," Physics Today 31, 32-39 (1978), and cover photo.
Refereed Publications:
J.H. Weaver, J.A. Knapp, D.E. Eastman, D.T. Peterson, and C.B. Satterthwaite, "Electronic Structure of the Thorium Hydrides ThH2 and Th4H15," Phys. Rev. Lett. 39, 639-642 (1977).
J.H. Weaver and D.T. Peterson, "The Influence of Interstitial Hydrogen on the Band Structure of Nb and Ta: An Optical Study of NbH0.453 and TaH0.257," Phys. Lett. A 62, 433-435 (1977).
J.H. Weaver, R. Rosei, and D.T. Peterson, "Optical Interband Structure and the Low Energy Plasmon in ScH2," Solid State Commun. 25, 201-203 (1978).
J.H. Weaver, R. Rosei, and D.T. Peterson, "Electronic Structure of Metal Hydrides I: Optical Studies of ScH2, YH2, and LuH2," Phys. Rev. B 19, 4855-4866 (1979).
D.J. Peterman, B.N. Harmon, J. Marchiando, and J.H. Weaver, "Electronic Structure of Metal Hydrides II: Band Theory of ScH2 and YH2," Phys. Rev. B 19, 4867-4875 (1979).
J.H. Weaver, D.T. Peterson, and R.L. Benbow, "Electronic Structure of Metal Hydrides III: Photoelectron Spectroscopy Studies of ScH2, YH2, and LuH2," Phys. Rev. B 20, 5301-5312 (1979).
J.H. Weaver and D.T. Peterson, "Photoelectron Spectroscopy of Metal Dihydrides," Zeitschrift für Physikalische Chemie 116, 501-506 (1979).
R. Rosei, E. Colavita, A. Franciosi, J.H. Weaver, and D.T. Peterson, "Electronic Structure of the bcc Transition Metals: Thermoreflectance Studies of Bulk V, Nb, Ta, and a-TaHx," Phys. Rev. B 21, 3152-3157 (1980).
D.J. Peterman, D.T. Peterson, and J.H. Weaver, "Optical and Photoemission Studies of Lanthanum Hydrides," J. Less-Common Metals 74, 167-174 (1980).
J.H. Weaver and D.T. Peterson, "Electronic Structure of Metal Hydrides," J. Less- Common Metals 74, 207-216 (1980).
J.H. Weaver, A. Franciosi, W.E. Wallace, and H. Kevin Smith, "Bulk Electronic Structure and Surface Oxidation of LaNi5, Er6Mn23, and Related Systems," J. Appl. Phys. 51, 5847-5851 (1980).
J.H. Weaver, D.J. Peterman, D.T. Peterson, and A. Franciosi, "Electronic Structure of Metal Hydrides IV: TiHx, ZrHx, HfHx, and the fcc-fct Lattice Distortion," Phys. Rev. B 23, 1692-1698 (1981).
D.J. Peterman, J.H. Weaver, and D.T. Peterson, "Electronic Structure of Metal Hydrides V: x-Dependent Properties of LaHx and NdHx," Phys. Rev. B 23, 3903-3913 (1981).
J.H. Weaver, A. Franciosi, D.J. Peterman, T. Takeshita, and K.A. Gschneidner, Jr., "Electronic Structure and Surface Oxidation of the Haucke Compounds CaNi5, YNi5, LaNi5, and ThNi5," J. Less Common Metals 86, 195-202 (1982).
J.H. Weaver, D.J. Peterman, and D.T. Peterson, "Electronic Structure of Metal Hydrides: A Review of Experimental and Theoretical Progress," in Electronic Structure and Properties of Hydrogen in Metals, edited by P. Jena and C.B. Satterthwaite (Plenum, NY, 1983) pp. 207-222.
D.J. Peterman, D.K. Misemer, J.H. Weaver, and D.T. Peterson, "Electronic Structure of Metal Hydrides. VI. Photoemission Studies and Band Theory of VH, NbH, and TaH," Phys. Rev. B 27, 799-807 (1983).
D.J. Peterman, J.H. Weaver, M. Croft, and D.T. Peterson, "Ce 4f Electrons in CeH2.1, CeH2.4, CeAl2, CePd3, CeRh3, CeRu2: A Photoemission Study Using Synchrotron Radiation," Phys. Rev. B 27, 808-818 (1983).
R. Butera, J.H. Weaver, D.J. Peterman, A. Franciosi, and D.T. Peterson, "Hydrogen Diffusion and Hydride Formation at the Metal-Hydride Interface," J. Chem. Phys. 79, 2395-2399 (1983).
J.H. Weaver, M. Gupta, and D.T. Peterson, "Electronic Structure and Bonding in Ca and CaH2," Solid State Commun. 51, 805-808 (1984).
R.A. Butera, E. Franz, J.J. Joyce, and J.H. Weaver, "Photoemission and X-Ray Studies of Metal Hydrides and Hydride Formation of Metal Hydride Interfaces," Solid State Commun. 55, 1089-1091 (1985).
J.H. Weaver, D.T. Peterson, R.A. Butera, and A. Fujimori, "Electronic Interactions in Metal-Hydrogen Solid Solutions: ScHx, YHx, and V75Nb25Hx," Phys. Rev. B 32, 3562-3567 (1985).
G. Paolucci, E. Colavita, and J.H. Weaver, "Thermoreflectance Investigation of Zirconium Hydrides in the Face Centered Tetragonal Phase," Phys. Rev. B 32, 2610-2613 (1985).
XPS core level and valence band spectra of LaH3http://www.sciencedirect.com/science/article/pii/0038109882912315Abstract
XPS analysis of LaH3 shows that the conduction band of the La metal disappears and that a new hydrogen induced band is formed 5.8 eV below EF.
The La 3d core levels of LaH3 are split into two peaks with about 
<img height="35" border="0" style="vertical-align:bottom" width="11" alt="View the MathML source" title="View the MathML source" src="http://origin-ars.els-cdn.com/content/image/1-s2.0-0038109882912315-si1.gif"> of the intensity being in the low binding energy peak.
We propose to describe the observed 3d structure by the screening of the 3d hole by means of a charge transfer from the new hydrogen band to the empty 4f level, the latter being pulled down below the hydrogen band. This would be a shake down process as in La metal.
Preparation and characterization of clean, single-crystalline YH x films (0⩽x⩽2.9) on W(110)
http://scitation.aip.org/content/avs/journal/jvsta/18/5/10.1116/1.1286073
Yttrium can be loaded with hydrogen up to high concentrations causing dramatic structural and electronic changes of the host lattice. We report on the preparation of clean, single-crystalline YH x films(0⩽x⩽2.9). The films have been characterized in situ combining angle-resolved photoelectron spectroscopy (ARPES) and low energy electron diffraction. Direct Y dihydride growth, i.e., Y evaporation under a H 2 partial pressures of ≈5×10 −6 mbar at 500 K on W(110), is the most convenient starting point for the preparation of clean single-crystalline Y hydride films covering H concentrations from the “clean metal” (x≈0) up to the lower boundary of the pure trihydride phase (x≈2.9). Upon annealing Y dihydride films the desired H concentration can be adjusted within the α-phase or the (α+β) two-phase regime. On the other hand, the extension of our photoelectron spectrometer with an homemade ultrahigh vacuum (UHV) compatible hydrogenation system allows to induce the transition from Y dihydride to Y trihydride within a few minutes. The hydrogenation system combines a high-pressure reaction cell with hydrogen permeation through a Pd–24%Ag tube. The overall design is such that the sample never gets in contact with non-UHV compartments. For direct Y dihydride growth on W(110) two equally populated face-centered- cubic(111) domains rotated by 180° with respect to each other are observed. In the α- and γ-phase the Y atoms form a hexagonal-close-packed(0001) oriented lattice. Furthermore, the previously established model for in situ H concentration estimation in Y [J. Hayoz et al., Phys. Rev. B 58, R4270 (1998)] is extended successfully from the α to β to the β to γ-phase transition. Ultraviolet photoemission spectroscopy data unequivocally reveal the opening of a gap extending as far as 1 eV below E F for normal electron emission upon the phase-transformation from Y dihydride to Y trihydride. It also appears that the H absorption rate strongly depends on the H 2 purity. Our experimental results demonstrate the capability of this setup for in situ preparation and investigations on the geometrical and electronic structure of Y hydride films and, more generally, rare-earth hydride films using ARPES
Activation of erbium films for hydrogen storage
http://scitation.aip.org/content/aip/journal/jap/109/11/10.1063/1.3590335
Hydriding of metals can be routinely performed at high temperature in a rich hydrogen atmosphere. Prior to the hydrogen loading process, a thermal activation procedure is required to promote facile hydrogen sorption into the metal. Despite the wide spread utilization of this activation procedure, little is known about the chemical and electronic changes that occur during activation and how this thermal pretreatment leads to increased rates of hydrogen uptake. This study utilized variable kinetic energy X-ray photoelectron spectroscopy to interrogate the changes during in situ thermal annealing of erbiumfilms, with results confirmed by time-of-flight secondary ion mass spectrometry and low energy ion scattering. Activation can be identified by a large increase in photoemission between the valence band edge and the Fermi level and appears to occur over a two stage process. The first stage involves desorption of contaminants and recrystallization of the oxide, initially impeding hydrogen loading. Further heating overcomes the first stage and leads to degradation of the passive surface oxide leading to a bulk film more accessible for hydrogen loading.
Hydrogen diffusion and hydride formation at the metal–hydride interface
http://scitation.aip.org/content/aip/journal/jcp/79/5/10.1063/1.446046
Synchrotron radiationphotoemission has been used to examine interfacereaction of overlayers of V and Ca deposited onto clean surfaces of the bulk hydride YH2 and the deuteride NbD0.75. Changes in the hydrogen‐induced bonding bands and the d bands near EF and variations in the intensities of the substrate core level emission as a function of metal coverage indicate that hydrogen diffuses from the substrate into the overlayer. The results are discussed in terms of the mechanism for hydride formation.
http://www.sciencedirect.com/science/article/pii/036031999400067A
Available online 19 January 2000
We present the ab initio calculations of the ultraviolet photoemission spectra (UPS) of the early 3d transition metal dihydrides (TMDs). The calculations are based on the energy band structure calculated by the self-consistent linear augmented plane wave method (LAPW). The spectra for ScH2 and TiH2 are compared with experiment. Significant discrepancies have been found between the theoretical and measured spectra. For ScH2 the disagreement is most pronounced. To reveal the reasons for this, the spectra of the real and imaginary parts of the dielectric function (DF) of ScH2 have also been calculated and compared with experiment. Contrary to the UPS calculations, the DF calculations are in good agreement with experiment.
UV inverse photoemission study of the empty density of states of the dihydrides of yttrium, lanthanum and cerium ☆
We present UV-BIS spectra (hv = 9.7 eV) of YH1.9, LaH1.8 and CeH2.1. These compounds are metallic and they exhibit a non-vanishing density of states at EF. Two weak, d-derived structures around 1.0–1.5 eV and 2.5–3.0 eV above EF are observed as common features. In the LaH1.8 spectrum a prominent peak is seen at 5.2 eV. Because the cross section for transitions into empty 4f states is very small at this low photon energy we believe that these are states with considerable 4f-valence band mixing. A relation to earlier core level results is briefly discussed.
https://blog.sciencenet.cn/blog-567091-781410.html
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