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Finite nucleus effects, relativistic effects and picture change error in the IOTC/DKH2 contact spin densities of Cu, Ag, Au atoms

-10956. Reiher M, Wolf A (2009) Relativistic Quantum Chemistry, WILEY-VCH, Weinheim. Saue T, Visscher L, Jensen HJAa (2010) DIRAC, a relativistic ab initio electronic structure program, Release DIRAC10, http://dirac.chem.vu.nl Saue T, personal communications. Seino J, Hada M (2008) Chem. Phys. Lett. 461: 327-331. Seino J, Uesegi W, Hada M (2010) J. Chem. Phys. 132: 164108(9). Schwerdtfeger P (Ed.) (2002) Relativistic Electronic Structure Theory, Part 1. Fundamentals, Elsevier, Amsterdam

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Influence of type of precursors on the sol-gel synthesis of the LaCoO3 nanoparticles

., Flavell, W. R., Thomas, A. G., Warren, S., Marr, P. G. D., Jewitt, D. E., Khan, N., Dunwoody, P. M., Jones, S. A. Electronic structure and reactivity of TM-doped La1-xSrxCoO3 (TM=Ni, Fe) heterogeneous catalysts. Int. J. Mol. Sci. 2001, 2, 197-210. 16. Dziubaniuk, M., Trzęsiec, M., Pasierb, P., Rękas, M. Application of anionconducting lanthanum oxychloride for potentiometric chlorine gas sensors. Solid State Ionics 2012, 225, 324-327. 17. Roisnel, T., Rodriguez-Carvajal, J. Win PLOTR: a Windows tool for powder diffraction patterns analysis

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Molecular orbital analysis of selected organic p-type and n-type conducting small molecules

References Becke AD (1988) Density-functional exchange-energy approximation with correct asymptotic behavior. Phys. Rev. A 38: 3098-3100. Beu T, Onoe J, Hida A (2005) First-principles calculations of the electronic structure of one-dimensional C60 polymers. Phys. Rev. B 72: 155416. Brédas J-L, Beljonne D, Coropceanu V, Cornil J (2004) Charge-transfer and energy-transfer processes in pi-conjugated oligomers and polymers: a molecular picture. Chem. Rev. 104 (11): 4971. Brütting W (2005) Organic

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EMR study and superposition model analysis of Cr3+ and Fe3+ impurity ions in mullite powders used in aerospace industry

Abstract

In this work, the electron magnetic resonance (EMR) spectra of the mullites powders were measured for different grain sizes (0.07 and 0.12 mm). We have used EMR spectroscopy at X-band, combined with superposition model (SPM) calculations to reveal electronic structure and establish correlations between structure, and surroundings of these complexes.

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Isotropic distributions in hcp crystals

ferromagnetic iron. Phys. Status Solidi B , 123 , 649–652. 11. Šob, M. (1985). Electronic structure and positron annihilation in alkali metals: Isolation of ionic core contribution and valence high-momentum components. Solid State Commun ., 53 , 249–253. 12. Aguiar, J. C., Mitnik, D., & DiRocco, H. O. (2015). Electron momentum density and Compton profile by a semi-empirical approach. J. Phys. Chem. Solids , 83 , 64–69. 13. Ahuja, B. L., Sharma, M. D., Sharma, B. K., Hamouda, S., & Cooper, M. J. (1994). Compton profile of polycrystalline yttrium. Phys

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Understanding electron-positron momentum densities in solids: effect of the positron distribution

, 6950–6970. DOI: 10.1103/PhysRevB.47.6950. 10. Andersen, O. K. (1975). Linear methods in bands theory. Phys. Rev . B , 12 , 3060–3083. DOI: 10.1103/PhysRevB.12.3060. 11. Skriver, H. L. (1984). The LMTO method. Muffin-tin orbitals and electronic structure . Berlin: Springer-Verlag. 12. Harthoorn, P., & Mijnarends, P. E. (1978). The effect of symmetry on electron momentum densities in solids. J. Phys. F-Met. Phys ., 8 , 1147–1158. http://iopscience.iop.org/0305-4608/8/6/016/pdf/0305-4608_8_6_016.pdf .

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Magnetic and structural properties of Sc(Fe1−xSix)2 Laves phases studied by Mössbauer spectroscopy and neutron diffraction

, silicides, and phosphides of transition and noble metals. J. Less-Common Met. , 82 , 75–80. DOI: 10.1016/0022-5088(81)90200-9. 7. Wiertel, M., Surowiec, Z., Beskrovnyi, A. I., Sarzyński, J., & Budzyński, M. (2005). Determination of magnetic moments and hyperfine fields in ScFe 2 Laves phase compound. Annual Report Frank Laboratory of Neutron Physics . Dubna, Russian Federation: Joint Institute for Nuclear Research. Retrieved June 18, 2014 from: http://flnp.jinr.ru/img/304/188_2005_Annual_Report.pdf . 8. Yamada, H. (1988). Electronic structure and magnetic

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Diamagnetic cobalt(III)tris(o-ethylxanthate) and nickel(II)bis(o-ethylxanthate)

, Neufeld R, Stalke D, Demeshko S, Meyer F, Ungur L, Chibotaru LF, Christian J, Ramachandran V, van Tol J, Dalal NS (2014) Electronic structure and slow magnetic relaxation of low-coordinate cyclic alkyl(amino) carbene stabilized iron(I) complexes. J. Am. Chem. Soc. 136: 11964-11971. Sheldrick GM (2015) SHELXT – Integrated space-group and crystal-structure determination Acta Crystallogr. A71: 3-8. Sheldrick GM (2015) Crystal structure refinement with SHELXL. Acta Crystallogr. C71: 3-8. Yang F, Zhou Q, Zhang Y, Zeng G, Li G, Shi Z, Wang B, Feng S (2013

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The influence of thermal annealing on structure and oxidation of iron nanowires

. M., & Schwertmann, U. (2003). The iron oxides. Structure, properties, reactions, occurrences and uses . Weinheim, Germany: Wiley-VCH. 9. Wang, C. M., Baer, D. R., Amonette, J. E., Engelhard, M. H., Antony, J., & Qiang, Y. (2009). Morphology and electronic structure of the oxide shell on the surface of iron nanoparticles. J. Am. Chem. Soc. , 131 (25), 8824–8832. DOI: 10.1021/ja900353f. 10. Long, G. J., Hautot, D., Pankhurst, Q. A., Vandormael, D., Grandjean, F., Gaspard, J. P., Briois, V., Hyeon, T., & Suslick, K. S. (1998). Mossbauer-Bauer-effect and x

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ZnFe2O4 Containing Nanoparticles: Synthesis and Magnetic Properties

. Xiong, “Electronic structure studies of the spinel CoFe 2 O 4 by X-ray photoelectron spectroscopy,” Applied Surface Science , vol. 254, no. 21, pp. 6972–6975, Aug. 2008. https://doi.org/10.1016/j.apsusc.2008.05.067 [22] G. V. Duong, N. Hanh, D. V. Linh, R. Groessinger, P. Weinberger, E. Schafler, and M. Zehetbauer, “Monodispersed nanocrystalline Co 1–x Zn x Fe 2 O 4 particles by forced hydrolysis: Synthesis and characterization,” Journal of Magnetism and Magnetic Materials , vol. 311, no. 1, pp. 46–50, Apr. 2007. https://doi.org/10.1016/j.jmmm.2006

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