Fernandez-Perea.2017

María Pilar de Lara-Castells, Andreas W. Hauser, Alexander O. Mitrushchenkov, Ricardo Fernández-Perea. Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing. Physical Chemistry Chemical Physics, 19(42):28621-28629, 2017.

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Abstract

{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.}

BibTex Reference

@article{Fernandez-Perea.2017,
   Author = {Lara-Castells, María Pilar de and Hauser, Andreas W. and Mitrushchenkov, Alexander O. and Fernández-Perea, Ricardo},
   Title = {{Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing}},
   Journal = {Physical Chemistry Chemical Physics},
   Volume = {19},
   Number = {42},
   Pages = {28621--28629},
   Year = {2017}
}

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