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

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

Research output: Contribution to journalArticleResearchpeer-review

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.

Original languageEnglish
Pages (from-to)28621-28629
Number of pages9
JournalPhysical Chemistry Chemical Physics
Volume19
Issue number42
DOIs
Publication statusPublished - 2017

Fingerprint

Carbon Nanotubes
Quantum confinement
Deuterium
deuterium
carbon nanotubes
Adsorbates
Molecules
molecules
zero point energy
Wave functions
embedding
Nanotubes
Density functional theory
Hydrogen
nanotubes
perturbation theory
wave functions
density functional theory
Crystalline materials
symmetry

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

Fields of Expertise

  • Advanced Materials Science

Cite this

Quantum confinement of molecular deuterium clusters in carbon nanotubes:: Ab initio evidence for hexagonal close packing. / De Lara-Castells, María Pilar; Hauser, Andreas W.; Mitrushchenkov, Alexander O.; Fernández-Perea, Ricardo.

In: Physical Chemistry Chemical Physics, Vol. 19, No. 42, 2017, p. 28621-28629.

Research output: Contribution to journalArticleResearchpeer-review

De Lara-Castells, María Pilar ; Hauser, Andreas W. ; Mitrushchenkov, Alexander O. ; Fernández-Perea, Ricardo. / Quantum confinement of molecular deuterium clusters in carbon nanotubes:: Ab initio evidence for hexagonal close packing. In: Physical Chemistry Chemical Physics. 2017 ; Vol. 19, No. 42. pp. 28621-28629.
@article{4adefa8c2521476495236088411669af,
title = "Quantum confinement of molecular deuterium clusters in carbon nanotubes:: Ab initio evidence for hexagonal close packing",
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.",
author = "{De Lara-Castells}, {Mar{\'i}a Pilar} and Hauser, {Andreas W.} and Mitrushchenkov, {Alexander O.} and Ricardo Fern{\'a}ndez-Perea",
year = "2017",
doi = "10.1039/c7cp05869a",
language = "English",
volume = "19",
pages = "28621--28629",
journal = "Physical chemistry, chemical physics",
issn = "1463-9076",
publisher = "Royal Society of Chemistry",
number = "42",

}

TY - JOUR

T1 - Quantum confinement of molecular deuterium clusters in carbon nanotubes:: Ab initio evidence for hexagonal close packing

AU - De Lara-Castells, María Pilar

AU - Hauser, Andreas W.

AU - Mitrushchenkov, Alexander O.

AU - Fernández-Perea, Ricardo

PY - 2017

Y1 - 2017

N2 - 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.

AB - 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.

UR - http://www.scopus.com/inward/record.url?scp=85032834307&partnerID=8YFLogxK

U2 - 10.1039/c7cp05869a

DO - 10.1039/c7cp05869a

M3 - Article

VL - 19

SP - 28621

EP - 28629

JO - Physical chemistry, chemical physics

JF - Physical chemistry, chemical physics

SN - 1463-9076

IS - 42

ER -