Mini Review: Quantum Confinement of Atomic and Molecular Clusters in Carbon Nanotubes

Autor: María Pilar de Lara-Castells, Alexander O. Mitrushchenkov

Publikováno v: Frontiers in Chemistry, Vol 9 (2021)

We overview our recent developments on a computational approach addressing quantum confinement of light atomic and molecular clusters (made of atomic helium and molecular hydrogen) in carbon nanotubes. We outline a multi-scale first-principles approa

Externí odkaz: https://doaj.org/article/d984baf7a9824d33a80a5aeed742e62b

Short-Range to Long-Range Ni/Mn Order in LiMn2–xNixO4 (0.38 ≤ x ≤ 0.50) Positive Electrode Materials: A Gradual Temperature-Driven Sublattice Disorder through Antiphase Boundary Defects

Autor: Nicolas Emery, Ankush Bhatia, Yanis Ghaleb, Alexander O. Mitrushchenkov, Céline Léonard, Jean-Pierre Pereira-Ramos, Rita Baddour-Hadjean, Ronald I. Smith

Publikováno v: Chemistry of Materials
Chemistry of Materials, American Chemical Society, 2022, 34 (7), pp.3152-3167. ⟨10.1021/acs.chemmater.1c04281⟩

International audience; LiMn2–xNixO4 spinel phases, with their almost flat electrochemical curves composed of two plateaus around 4.7 V vs Li+/Li separated by a voltage difference ΔV of 20–60 mV, are good candidates for high power applications.

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::5c7bc16072023adb8299cd3ba996e526
https://doi.org/10.1021/acs.chemmater.1c04281

A nuclear spin and spatial symmetry-adapted full quantum method for light particles inside carbon nanotubes: clusters of 3 He, 4 He, and para -H 2

Autor: Alexander O. Mitrushchenkov, María Pilar de Lara-Castells

Publikováno v: Physical Chemistry Chemical Physics
Physical Chemistry Chemical Physics, Royal Society of Chemistry, 2021, 23 (13), pp.7908-7918. ⟨10.1039/d0cp05332e⟩
Digital.CSIC. Repositorio Institucional del CSIC
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11 pags., 7 figs., 2 tabs.
We present a new nuclear spin and spatial symmetry-adapted full quantum method for light fermionic and bosonic particles under cylindrical carbon nanotube confinement. The goal is to address Fermi– Dirac and Bose–E

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::ae53ca2ee1e21bff49a7078a9e0e55c6
https://hal-upec-upem.archives-ouvertes.fr/hal-03259706

Nonadiabatic Effects in the Molecular Oxidation of Subnanometric Cu5 Clusters

Autor: María Pilar de Lara-Castells, Alexander O. Mitrushchenkov, Andreas W. Hauser, Alexandre Zanchet

Publikováno v: Digital.CSIC. Repositorio Institucional del CSIC
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The Journal of Physical Chemistry. a
Journal of Physical Chemistry A
Journal of Physical Chemistry A, American Chemical Society, 2021, 125 (41), pp.9143-9150. ⟨10.1021/acs.jpca.1c07271⟩

8 pags., 4 figs. -- Published as part of The Journal of Physical Chemistry virtual special issue “Vincenzo Barone Festschrift”
The electronic structure of subnanometric clusters, far off the bulk regime, is still dominated by molecular chara

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::95fa801584d018a719094bd411121002
http://hdl.handle.net/10261/252055

From Molecular Aggregation to a One-Dimensional Quantum Crystal of Deuterium Inside a Carbon Nanotube of 1 nm Diameter

Autor: Alexander O. Mitrushchenkov, María Pilar de Lara-Castells

Publikováno v: Journal of Physical Chemistry Letters
Journal of Physical Chemistry Letters, American Chemical Society, 2020, 11, pp.5081-5086. ⟨10.1021/acs.jpclett.0c01432⟩

International audience; The quantum motion of clusters of up to four deuterium molecules under confinement in a single-wall (1 nm diameter) carbon nanotube is investigated by applying a highly accurate full quantum treatment of the most relevant nuc

Externí odkaz: https://explore.openaire.eu/search/publication?articleId=doi_dedup___::2d17040d8c8745ff771fb908fe538674
https://hal.archives-ouvertes.fr/hal-02875929