scholarly journals Crystallographic structure and crystal field parameters in the [AnIV(DPA)3]2− series, An = Th, U, Np, Pu

2020 ◽  
Vol 22 (25) ◽  
pp. 14293-14308
Author(s):  
Matthieu Autillo ◽  
Md. Ashraful Islam ◽  
Julie Jung ◽  
Julien Pilmé ◽  
Nicolas Galland ◽  
...  
Keyword(s):  
Crystal Field ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Crystallographic Structure ◽  
First Principles Calculations ◽  
Crystal Field Parameters

The [AnIV(DPA)3]2− series with An = Th, U, Np, Pu has been synthesized and characterized using SC-XRD, vibrational spectroscopy, and first principles calculations.

scholarly journals Cluster size and composition dependent water deprotonation by free manganese oxide clusters

2016 ◽  
Vol 18 (23) ◽  
pp. 15727-15737 ◽  
Author(s):  
Sandra M. Lang ◽  
Thorsten M. Bernhardt ◽  
Denis M. Kiawi ◽  
Joost M. Bakker ◽  
Robert N. Barnett ◽  
...  
Keyword(s):  
Manganese Oxide ◽  
Water Splitting ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Cluster Size ◽  
First Principles Calculations ◽  
Future Design ◽  
Basic Concepts ◽  
Molecular Catalysts ◽  
Artificial Water

Vibrational spectroscopy and first-principles calculations reveal basic concepts of the interaction between manganese oxide clusters and water which could aid the future design of artificial water-splitting molecular catalysts.

Low-pressure superconductivity in lithium-doped methane predicted by first principles

2020 ◽  
pp. 2150032
Author(s):  
Ning Lu ◽  
Yu-Long Hai ◽  
Hai-Yan Lv ◽  
Wen-Jie Li ◽  
Chun-Lei Yang ◽  
...  
Keyword(s):  
Charge Transfer ◽  
High Temperature ◽  
Crystal Field ◽  
First Principles ◽  
Pressure Range ◽  
High Temperature Superconductor ◽  
Low Pressure ◽  
First Principles Calculations ◽  
A Charge ◽  
Low Pressures

To explore the high-temperature superconductor at low pressures, we have investigated the crystal structures, electronic properties, and possible superconductivity in the case of methane (CH4) doped by lithium in the pressure range of [Formula: see text][Formula: see text]GPa, based on the first-principles calculations. The results show that Li-intercalated CH4 (Lix(CH4)[Formula: see text]) can realize metallization and superconductivity at low pressures, even 5[Formula: see text]GPa. We find that there is a charge transfer between Li and CH4, but the metallization is driven by the change of crystal field induce by doping instead of charge transfer. The critical temperture is predicted from 3.8[Formula: see text]K at 5[Formula: see text]GPa for LiCH4 to 12.1[Formula: see text]K at 100[Formula: see text]GPa for Li(CH4)4. The low-pressure superconductivity of Lix(CH4)[Formula: see text] can be further optimized by adjusting component and pressure.

scholarly journals Structure-dependent vibrational dynamics of Mg(BH4)2 polymorphs probed with neutron vibrational spectroscopy and first-principles calculations

2016 ◽  
Vol 18 (36) ◽  
pp. 25546-25552 ◽  
Author(s):  
Mirjana Dimitrievska ◽  
James L. White ◽  
Wei Zhou ◽  
Vitalie Stavila ◽  
Leonard E. Klebanoff ◽  
...  
Keyword(s):  
Dft Calculations ◽  
Vibrational Spectroscopy ◽  
First Principles ◽  
Vibrational Properties ◽  
First Principles Calculations ◽  
Vibrational Dynamics

Neutron vibrational spectroscopy and DFT calculations are used in order to gain deeper insights into the structure-dependent vibrational properties of Mg(BH4)2 polymorphs.

scholarly journals Atomic scale crystal field mapping of polar vortices in oxide superlattices

2021 ◽  
Vol 12 (1) ◽  
Author(s):  
Sandhya Susarla ◽  
Pablo García-Fernández ◽  
Colin Ophus ◽  
Sujit Das ◽  
Pablo Aguado-Puente ◽  
...  
Keyword(s):  
Electronic Structure ◽  
Energy Loss ◽  
Crystal Field ◽  
First Principles ◽  
Atomic Scale ◽  
First Principles Calculations ◽  
Edge Structure ◽  
Electron Energy Loss ◽  
Complex Polarization ◽  
Good Agreement

AbstractPolar vortices in oxide superlattices exhibit complex polarization topologies. Using a combination of electron energy loss near-edge structure analysis, crystal field multiplet theory, and first-principles calculations, we probe the electronic structure within such polar vortices in [(PbTiO3)16/(SrTiO3)16] superlattices at the atomic scale. The peaks in Ti $$L$$ L -edge spectra shift systematically depending on the position of the Ti4+ cations within the vortices i.e., the direction and magnitude of the local dipole. First-principles computation of the local projected density of states on the Ti $$3d$$ 3 d orbitals, together with the simulated crystal field multiplet spectra derived from first principles are in good agreement with the experiments.

scholarly journals Microhydrated dihydrogen phosphate clusters probed by gas phase vibrational spectroscopy and first principles calculations

2015 ◽  
Vol 17 (39) ◽  
pp. 25714-25724 ◽  
Author(s):  
Shou-Tian Sun ◽  
Ling Jiang ◽  
J.W. Liu ◽  
Nadja Heine ◽  
Tara I. Yacovitch ◽  
...  
Keyword(s):  
Gas Phase ◽  
Vibrational Spectroscopy ◽  
Spectral Range ◽  
First Principles ◽  
Dihydrogen Phosphate ◽  
First Principles Calculations ◽  
Infrared Multiple Photon Dissociation ◽  
Bending Modes

We report infrared multiple photon dissociation spectra of cryogenically-cooled H2PO4−(H2O)n anions (n = 2–12) in the spectral range of the stretching and bending modes of the solute anion (600–1800 cm−1).

scholarly journals Derivation of Lanthanide Series Crystal Field Parameters From First Principles

2019 ◽  
Vol 25 (66) ◽  
pp. 15112-15122 ◽  
Author(s):  
Julie Jung ◽  
M. Ashraful Islam ◽  
Vincent L. Pecoraro ◽  
Talal Mallah ◽  
Claude Berthon ◽  
...  
Keyword(s):  
Crystal Field ◽  
First Principles ◽  
Lanthanide Series ◽  
Crystal Field Parameters
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