Quantum confinement of molecular deuterium clusters in carbon nanotubes: ab initio evidence for hexagonal close packing
Literature Information
María Pilar de Lara-Castells, Andreas W. Hauser, Alexander O. Mitrushchenkov, Ricardo Fernández-Perea
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.
Recommended Journals

Chinese Journal of Chemistry

Journal of the Indian Institute of Science

Journal of Asian Natural Products Research

Herald of the Russian Academy of Sciences

Electroanalysis

Critical Reviews in Solid State and Materials Sciences

Bioorganic & Medicinal Chemistry Letters

Cellulose

Medicinal Chemistry Research

NDT & E International
Related Literature
Detection and evaluation of polymer–polymer interactions in dilute solutions of associating polymers
Georges M. Pavlov, Anna A. Gosteva, Olga V. Okatova, Olga A. Dommes, Irina I. Gavrilova
DOI: 10.1039/D0PY01725F
High molar mass poly(ricinoleic acid) via entropy-driven ring-opening metathesis polymerization
Marc A. Hillmyer
DOI: 10.1039/D1PY00185J
Intrinsic high-k–low-loss dielectric polyimides containing ortho-position aromatic nitrile moieties: reconsideration on Clausius–Mossotti equation
Tianwen Zhu, Qiaoxi Yu, Weiwen Zheng, Runxin Bei, Wenhui Wang, Minming Wu, Siwei Liu, Zhenguo Chi, Yi Zhang, Jiarui Xu
DOI: 10.1039/D1PY00084E
Synthetic approaches for copolymers containing nucleic acids and analogues: challenges and opportunities
Hao Lu, Jiansong Cai, Ke Zhang
DOI: 10.1039/D0PY01707H
Regulation of tectonic sequences in chain-folding-directed monodisperse isomeric oligomers precisely tailored by Ugi-hydrosilylation orthogonal cycles
Chao Li, Li Han, Xiping Chen, Xinyu Bao, Qi Sun, Hongwei Ma, Yang Li
DOI: 10.1039/D1PY00416F
Helical polymer self-assembly and chiral nanostructure formation
Randall A. Scanga, James F. Reuther
DOI: 10.1039/D0PY01558J
Cross-linked polyurethane with dynamic phenol-carbamate bonds: properties affected by the chemical structure of isocyanate
Jiaxin Shi, Tianze Zheng, Yao Zhang, Baohua Guo, Jun Xu
DOI: 10.1039/D1PY00157D
Engineering of pH-triggered nanoplatforms based on novel poly(2-methyl-2-oxazoline)-b-poly[2-(diisopropylamino)ethyl methacrylate] diblock copolymers with tunable morphologies for biomedical applications
Peter Černoch, Alessandro Jager, Zulfiya Černochová, Vladimir Sincari, Lindomar J. C. Albuquerque, Rafal Konefal, Ewa Pavlova, Fernando C. Giacomelli, Eliezer Jager
DOI: 10.1039/D1PY00141H
Hierarchical ordering and multilayer structure of poly(ε-caprolactone) end-functionalized by a liquid crystalline unit: role of polymer crystallization
Wenqing Xu, Xing Li, Wenhua Yuan, Jian Zhou
DOI: 10.1039/D1PY00702E
Synthesis and characterization of a pH-responsive mesalazine-polynorbornene supramolecular assembly
Vajk Farkas, Gábor Turczel, János Deme, László Trif, Anvar Mirzaei, Dang Vu Hai, Sándor Kéki, Péter Huszthy, Róbert Tuba
DOI: 10.1039/D1PY00194A
You might also like
How should waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) be handled?
Waste containing 2-Ethyl-4-Methyl-1H-Imidazole-5-Carbaldehyde (CAS: 88634-80-4) ...
What industries use Triethoxy(octyl)silane (CAS: 1385031-14-0)?
Triethoxy(octyl)silane (CAS: 1385031-14-0) is widely used in the pharmaceuticals...
Are there alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) in synthesis?
Several alternatives to 3-iodo-7-nitro-1H-indazole (CAS: 864724-64-1) exist in t...
Are there alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317-71-9) in synthesis?
Yes, there are alternatives to Benzene, bis[(trimethoxysilyl)ethyl] (CAS: 266317...
Is Isothiazole-3-carbonitrile (CAS: 1452-17-1) safe?
Isothiazole-3-carbonitrile (CAS: 1452-17-1) is generally considered safe when us...
Is (3-Chlorophenyl)methanol (CAS: 873-63-2) safe?
(3-Chlorophenyl)methanol (CAS: 873-63-2) is considered low to moderately toxic. ...
How is (2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)propanoic acid (CAS: 959583-98-3) typically synthesized?
(2S,3S)-2-Hydroxy-3-({[(2-methyl-2-propanyl)oxy]carbonyl}amino)-3-(2-naphthyl)pr...
What precautions should be taken when handling Methyl 2-(bromomethyl)-5-methoxybenzoate (CAS: 788081-99-2)?
Proper handling of methyl 2-(bromomethyl)-5-methoxybenzoate requires the use of ...
What is 6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3)?
6,8-Dibromoimidazo[1,2-a]pyridine-2-carboxylic acid (CAS: 904805-36-3) is an aro...
Is 3-Amino-5-bromo-2-pyridinecarbonitrile (CAS: 573675-27-1) safe?
3-Amino-5-bromo-2-pyridinecarbonitrile is considered safe when handled under pro...
Source Journal
Physical Chemistry Chemical Physics

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.



![[3-Chloro-5-(diethylcarbamoyl)phenyl]boronic acid structure [3-Chloro-5-(diethylcarbamoyl)phenyl]boronic acid structure](https://static.chemtradehub.com/structs/957/957120-59-1-febc.webp)
![Methyl 8-azabicyclo[3.2.1]octane-3-carboxylate hydrochloride structure Methyl 8-azabicyclo[3.2.1]octane-3-carboxylate hydrochloride structure](https://static.chemtradehub.com/structs/179/179022-43-6-77f5.webp)