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

Abstract : 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 approach, based on density functional theory (DFT)-based symmetry-adapted perturbation theory, allowing an accurate characterization of the dispersion-dominated particle–nanotube interaction. Next, we describe a wave-function-based method, allowing rigorous fully coupled quantum calculations of the pseudo-nuclear bound states. The approach is illustrated by showing the transition from molecular aggregation to quasi-one-dimensional condensed matter systems of molecular deuterium and hydrogen as well as atomic 4 He, as case studies. Finally, we present a perspective on future-oriented mixed approaches combining, e.g., orbital-free helium density functional theory (He-DFT), machine-learning parameterizations, with wave-function-based descriptions.
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Contributor : Alexander Mitrushchenkov Connect in order to contact the contributor
Submitted on : Wednesday, December 8, 2021 - 10:07:25 AM
Last modification on : Friday, January 14, 2022 - 3:42:05 AM

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María Pilar de Lara-Castells, Alexander Mitrushchenkov. Mini Review: Quantum Confinement of Atomic and Molecular Clusters in Carbon Nanotubes. Frontiers in Chemistry, Frontiers Media, 2021, 9, ⟨10.3389/fchem.2021.796890⟩. ⟨hal-03470167⟩



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