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

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

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...

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Bibliografiske detaljer
Main Authors: María Pilar de Lara-Castells, Alexander O. Mitrushchenkov
Format: Article
Sprog:English
Udgivet: Frontiers Media S.A. 2021-12-01
Serier:Frontiers in Chemistry
Fag:
clusters of molecular hydrogen
clusters of atomic helium
carbon nanotubes
quantum confinement
ab initio intermolecular interaction theory
wave-function method for bound-state calculations
Online adgang:https://www.frontiersin.org/articles/10.3389/fchem.2021.796890/full

Internet

https://www.frontiersin.org/articles/10.3389/fchem.2021.796890/full

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