Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing

文献信息

发布日期 2017-10-17
DOI 10.1039/C7CP05869A
影响因子 3.676
作者

María Pilar de Lara-Castells, Andreas W. Hauser, Alexander O. Mitrushchenkov, Ricardo Fernández-Perea


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摘要

An ab initio study of quantum confinement of deuterium clusters in carbon nanotubes is presented. First, density functional theory (DFT)-based symmetry-adapted perturbation theory is used to derive parameters for a pairwise potential model describing the adsorbate–nanotube interaction. Next, we analyze the quantum nuclear motion of N D2 molecules (N < 4) confined in carbon nanotubes using a highly accurate adsorbate-wave-function-based approach, and compare it with the motion of molecular hydrogen. We further apply an embedding approach and study zero-point energy effects on larger hexagonal and heptagonal structures of 7–8 D2 molecules. Our results show a preference for crystalline hexagonal close packing hcp of D2 molecules inside carbon nanotubes even at the cost of a reduced volumetric density within the cylindrical confinement.

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来源期刊

Physical Chemistry Chemical Physics

Physical Chemistry Chemical Physics
CiteScore: 5.5
自引率: 10.3%
年发文量: 3036

Physical Chemistry Chemical Physics (PCCP) is an international journal co-owned by 19 physical chemistry and physics societies from around the world. This journal publishes original, cutting-edge research in physical chemistry, chemical physics and biophysical chemistry. To be suitable for publication in PCCP, articles must include significant innovation and/or insight into physical chemistry; this is the most important criterion that reviewers and Editors will judge against when evaluating submissions. The journal has a broad scope and welcomes contributions spanning experiment, theory, computation and data science. Topical coverage includes spectroscopy, dynamics, kinetics, statistical mechanics, thermodynamics, electrochemistry, catalysis, surface science, quantum mechanics, quantum computing and machine learning. Interdisciplinary research areas such as polymers and soft matter, materials, nanoscience, energy, surfaces/interfaces, and biophysical chemistry are welcomed if they demonstrate significant innovation and/or insight into physical chemistry. Joined experimental/theoretical studies are particularly appreciated when complementary and based on up-to-date approaches.

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