Journal ArticleDOI
A theoretical and experimental study of Sb4O6: vibrational analysis, infrared, and Raman spectra.
TLDR
The first ab initio theoretical study of tetraantimony hexoxide (Sb4O6) is reported, and correction factors for the calculated vibrational frequencies were determined and compared.About:
This article is published in Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy.The article was published on 2004-01-01. It has received 52 citations till now. The article focuses on the topics: Hot band & Normal mode.read more
Citations
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Journal ArticleDOI
Uniformly dispersed self-assembled growth of Sb2O3/Sb@graphene nanocomposites on a 3D carbon sheet network for high Na-storage capacity and excellent stability
TL;DR: In this paper, a novel route to encapsulate Sb2O3/Sb nanoparticles within a graphene shell nanostructure via microwave plasma irradiation of Sb(CH3COO)3 and a subsequent graphene growth procedure was reported.
Journal ArticleDOI
Electrochemically Synthesized Sb/Sb2O3 Composites as High-Capacity Anode Materials Utilizing a Reversible Conversion Reaction for Na-Ion Batteries
TL;DR: The Sb/Sb2O3 composite shows excellent cycle performance with 91.8% capacity retention over 100 cycles, and a superior rate capability of 212 mAh g (-1) at a high current density of 3300 mA g(-1).
Journal ArticleDOI
The electronic structure of the antimony chalcogenide series: Prospects for optoelectronic applications
TL;DR: In this article, density functional theory is used to evaluate the electronic structure of the antimony chalcogenide series, and the fundamental and optical band gaps were calculated and Sb2O3, Sb 2S3 and Sabb2Se3 were calculated to have indirect band gaps.
Journal ArticleDOI
Electronic Structures of Antimony Oxides
TL;DR: In this paper, the density functional theory calculations on all the polymorphs of the binary oxides of antimony (Sb2O3, Sb 2O4, and Sb 1O5) were performed to assess the electronic structures and differences in bon...
Journal ArticleDOI
Structural organization and thermal properties of the Sb2O3-SbPO4 glass system
Marcelo Nalin,Marcelo Nalin,Younes Messaddeq,Sjl Ribeiro,M. Poulain,Valérie Briois,Gunther Brunklaus,Carsten Rosenhahn,Bernd-Dieter Mosel,Hellmut Eckert +9 more
TL;DR: In this article, the structural organization of Sb2O3-SbPO4 glasses has been studied by FTIR, Raman, 31P MAS and spin echo NMR, Mossbauer and X-ray absorption spectroscopy (EXAFS and XANES) at K and L 3,1,1−Sb edges.
References
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Journal ArticleDOI
Density‐functional thermochemistry. III. The role of exact exchange
TL;DR: In this article, a semi-empirical exchange correlation functional with local spin density, gradient, and exact exchange terms was proposed. But this functional performed significantly better than previous functionals with gradient corrections only, and fits experimental atomization energies with an impressively small average absolute deviation of 2.4 kcal/mol.
Journal ArticleDOI
Development of the Colle-Salvetti correlation-energy formula into a functional of the electron density
TL;DR: Numerical calculations on a number of atoms, positive ions, and molecules, of both open- and closed-shell type, show that density-functional formulas for the correlation energy and correlation potential give correlation energies within a few percent.
Book
Density-functional theory of atoms and molecules
TL;DR: In this paper, a review of current studies in density functional theory and density matrix functional theory is presented, with special attention to the possible applications within chemistry, including the concept of an atom in a molecule, calculation of electronegativities from the Xα method, pressure, Gibbs-Duhem equation, Maxwell relations and stability conditions.
Journal ArticleDOI
Note on an Approximation Treatment for Many-Electron Systems
Chr. Møller,Milton S. Plesset +1 more
TL;DR: In this article, a perturbation theory for treating a system of n electrons in which the Hartree-Fock solution appears as the zero-order approximation was developed, and it was shown by this development that the first order correction for the energy and the charge density of the system is zero.
Book
AB INITIO Molecular Orbital Theory
TL;DR: In this paper, the use of theoretical models as an alternative to experiment in making accurate predictions of chemical phenomena is discussed, and the formulation of theoretical molecular orbital models starting from quantum mechanics is discussed.