Interaction and dynamics of endohedral gas molecules in fullerene C60 isomers and C70

Williams, Christopher I.; Whitehead, M. A.; Pang, L.

doi:10.1021/j100147a017

Cited by 60 publications

(31 citation statements)

References 4 publications

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“…A rotational barrier was experienced by several homonuclear diatomic gazes except dihydrogen when encapsulated in C60 cavity. [40] This testifies that the role of van der Waals radii is important in the interaction between the encapsulated guest species and the C60 molecule and it is space extension dependent. It is customary to assume that two atoms are noninteracting one on the other if their nuclei are separated by a length greater than the sum of their van der Waals radii.…”

Section: Hah Bond Lengthmentioning

confidence: 80%

A theoretical study of the dihydrogen molecule confined inside carbon nanotubes

Gtari

Tangour

2013

Int J of Quantum Chemistry

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The aim of this work is to better understand the interaction between the confined dihydrogen molecule and armchair (2,2), (3,3) (4,4), (5,5), and (6,6) single‐walled carbon nanotubes (SWNT) using Restricted Hartree–Fock (RHF) and Density Functional Theory (DFT) methods using B3LYP and CAM‐B3LYP functionals. Depending on the calculation method and its orientation inside the nanotube, H2 binds differently. We found that HH bond length increases when H2 is trapped in CNT (2,2) and decreases for CNT (3,3) and (4,4). The characteristics of confined H2 in (5,5) and (6,6) nanotubes are similar to H2 in a free state. © 2013 Wiley Periodicals, Inc.

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Section: Hah Bond Lengthmentioning

confidence: 80%

A theoretical study of the dihydrogen molecule confined inside carbon nanotubes

Gtari

Tangour

2013

Int J of Quantum Chemistry

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“…C 60 may be hydrogenated rapidly and produces a series of derivatives C 60 H n (n = 12, 24, 36, 48, 60); the hydrogenate C 60 H 36 is the most stable of them [12,13]. We tried to add some hydrogen atoms to each isomer of C 44 .…”

Section: Addition Of Hydrogenmentioning

confidence: 99%

Ab initio study on fullerene C₄₄ and its hydrogenates

Lin

Chen

Zhang

et al. 1997

Elect J Theoret Chem

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SUMMARYThe geometrical structures and electronic properties of fullerene C44 and its hydrogenates have been studied by using an ab initio method. The calculated results show that C44 has four isomer conformations and their symmetries belong to D3h or D3d. Isomer 1(D a 3h ) is the most stable. Adding hydrogen to C44 isomers gives various exo-hydrogenates with the stability order for the carbon site in the cage as follows: 5 5 5 > 5 5 6 ∼ 6 5 6 > 6 6 6. This paper also discusses the aspects that influence stability: geometrical and electronic factors.

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“…There is also few works related to the encapsulation of hydrogen halides inside fullerenes. [30][31][32] …”

Section: Introductionmentioning

confidence: 99%

Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

Gtari¹,

Tangour²

2018

ACSi

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The present work applies the density functional theory (DFT) to study the interactions between armchair (n,n) single walled carbon nanotubes (SWCNTs) and hydrogen halides confined along the nanotube axis and perpendicular to it. Calculations are performed using the CAM-B3LYP functional. According to the hydrogen halides orientation and the internal diameter of CNTs hollow space, HF, HCl, HBr and HI behave differently. The nanoconfinement alters the charge distribution and the dipolar moment. The encapsulated hydrogen fluoride (HF) molecule is stable along and perpendicular to the nanotubes (5,5) and (6,6) axis. The hydrogen chloride (HCl), hydrogen bromide (HBr) and hydrogen iodide (HI) form stable systems inside the nanotube (6,6) only at the perpendicular orientation. In addition, other phenomena are observed such as leaving the nanotube or decreasing the bond length of the molecule and even the creation of covalent bind between the guest molecule and the host nanotube.

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Interaction and dynamics of endohedral gas molecules in fullerene C60 isomers and C70

Cited by 60 publications

References 4 publications

A theoretical study of the dihydrogen molecule confined inside carbon nanotubes

A theoretical study of the dihydrogen molecule confined inside carbon nanotubes

Ab initio study on fullerene C₄₄ and its hydrogenates

Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

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Interaction and dynamics of endohedral gas molecules in fullerene C60 isomers and C70

Cited by 60 publications

References 4 publications

A theoretical study of the dihydrogen molecule confined inside carbon nanotubes

A theoretical study of the dihydrogen molecule confined inside carbon nanotubes

Ab initio study on fullerene C44 and its hydrogenates

Interaction of HF, HBr, HCl and HI Molecules with Carbon Nanotubes

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Product

Resources

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Ab initio study on fullerene C₄₄ and its hydrogenates