Is there a Difference in Van Der Waals Interactions between Rare Gas Atoms Adsorbed on Metallic and Semiconducting Single-Walled Carbon Nanotubes?

Chen, De Li; Mandeltort, Lynn; Saidi, Wissam A.; Yates, John T.; Cole, Milton W.; Johnson, J. Karl

doi:10.1103/physrevlett.110.135503

Cited by 19 publications

(17 citation statements)

References 47 publications

(30 reference statements)

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“…The estimated well depth for the laterally-averaged potential amounted to −166 meV. This value is consistent with the vdW-DF2 binding energy of 0.17 eV recently reported by Chen et al 48 for the Xe/graphite interaction (hollow site).…”

Section: Nuclear Bound States Calculationssupporting

confidence: 90%

Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

Lara‐Castells

Bartolomei

Mitrushchenkov

et al. 2015

The Journal of Chemical Physics

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The accuracy and transferability of the electronic structure approach combining dispersionless density functional theory (DFT) [K. Pernal et al., Phys. Rev. Lett. 103, 263201 (2009)] with the method of increments [H. Stoll, J. Chem. Phys. 97, 8449 (1992)], are validated for the interaction between the noble-gas Ne, Ar, Kr, and Xe atoms and coronene/graphene/graphite surfaces. This approach uses the method of increments for surface cluster models to extract intermonomer dispersion-like (2- and 3-body) correlation terms at coupled cluster singles and doubles and perturbative triples level, while periodic dispersionless density functionals calculations are performed to estimate the sum of Hartree-Fock and intramonomer correlation contributions. Dispersion energy contributions are also obtained using DFT-based symmetry-adapted perturbation theory [SAPT(DFT)]. An analysis of the structure of the X/surface (X = Ne, Ar, Kr, and Xe) interaction energies shows the excellent transferability properties of the leading intermonomer correlation contributions across the sequence of noble-gas atoms, which are also discussed using the Drude oscillator model. We further compare these results with van der Waals-(vdW)-corrected DFT-based approaches. As a test of accuracy, the energies of the low-lying nuclear bound states supported by the laterally averaged X/graphite potentials (X = (3)He, (4)He, Ne, Ar, Kr, and Xe) are calculated and compared with the best estimations from experimental measurements and an atom-bond potential model using the ab initio-assisted fine-tuning of semiempirical parameters. The bound-state energies determined differ by less than 6-7 meV (6%) from the atom-bond potential model. The crucial importance of including incremental 3-body dispersion-type terms is clearly demonstrated, showing that the SAPT(DFT) approach effectively account for these terms. With the deviations from the best experimental-based estimations smaller than 2.3 meV (1.9%), the accuracy of the combined DFT and post-HF incremental scheme is established for all the noble-gas atoms. With relative deviations smaller than 4% and 11%, good agreement is also achieved by applying the vdW-corrected DFT treatments PBE-D3 and vdW-DF2 for noble-gas atoms heavier than neon.

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Section: Nuclear Bound States Calculationssupporting

confidence: 90%

Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

Lara‐Castells

Bartolomei

Mitrushchenkov

et al. 2015

The Journal of Chemical Physics

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“…[55][56][57][58] As a result, for the sake of computational efficiency of the many defect models, vdW corrections are excluded from the scope of our calculations. The results calculated by the PW91 + U methods are discussed in the following sections.…”

Section: Impurity Atoms At Octahedral Interstitial Sitesmentioning

confidence: 99%

First-Principles Energetics of Some Nonmetallic Impurity Atoms in Plutonium Dioxide

Qiu

et al. 2015

J. Phys. Chem. C

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The energetics of some typical non-metallic impurity atoms (H, Ne, Cl, Ar, Kr and Xe) in PuO 2 are calculated using a projector augmented-wave method under the framework of density functional theory. The Hubbard parameter U and van der Waals corrections are used to describe the strongly correlated electronic behavior of f electrons in Pu and weak interactions of rare gases, respectively. Three incorporation sites of for impurity atoms, i.e., octahedral interstitial, O vacancy, and Pu vacancy sites, are considered. The results indicate that the energetics of impurity atoms depend significantly on the incorporation sites and on atomic properties such as atomic radius and electron affinity. Almost all impurity atoms considered here are energetically unfavorable at the three incorporation sites, with the exception of the F atom at the octahedral interstitial and O vacancy sites. The trends of incorporation energies of rare gas atoms generally reflect a size effect. Furthermore, charge-transfer analysis reveals that the valence electrons can be polarized more easily with increasing atomic number of rare gas elements. Finally, electronic structures of these systems containing impurity atoms also exhibit general trends in their relative stability and chemical bonding character.

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“…These open‐shell species can display a wide diversity of bonding types from weak van der Waals (vdW) interactions to covalent chemical bonds . Several researches concern with the adsorption of RGs on the surface of simple and functionalized graphene as well as carbon nanotubes have also been reported . As an example, Zamboni et al .…”

Section: Introductionmentioning

confidence: 99%

DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

2018

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In this work, the interactions of pristine, Al‐ and Ga‐doped single walled armchair (5,5) boron nitride nanotubes (BNNTs) with He, Ne, Ar and Kr rare gases (RGs) were fully investigated using several different density functional theory (DFT) functionals including pure‐GGA (PBEPBE), hybrid‐GGA (B3LYP), meta‐hybrid‐GGA (M062X) and long‐range‐corrected B3LYP (CAM−B3LYP) in combination with two 6–31G(d) and 6–311+G(d) basis sets. Natural bond orbital (NBO) and quantum theory of atoms in molecule (QTAIM) analyses were also performed to better understand the intermolecular interaction between RGs and nanotubes. The adsorption energies (Eads) indicate that RGs could be adsorbed on the surface of the BNNTs with the following trend: Ne > Kr > Ar > He. The Eads energies obtained using CAM−B3LYP method have also been found to be 13–18%, (for Ne−Kr) and 32–44% (for He−Ar) higher than those obtained from normal B3LYP functional. Moreover, analysis of the natural partial charges reveals the small charge transfer from RGs to BNNTs, which confirms the sensing of RGs by BNNTs. QTAIM analysis also supports the existence of close‐shell (non‐covalent) interactions between BNNTs and RGs. Generally, according to the obtained results, it can be concluded that, Al‐ and Ga‐doped BNNTs are remarkably more sensitive to RGs than pristine‐BNNT, and may be good candidates in designing new RG sensors.

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Is there a Difference in Van Der Waals Interactions between Rare Gas Atoms Adsorbed on Metallic and Semiconducting Single-Walled Carbon Nanotubes?

Cited by 19 publications

References 47 publications

Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

Transferability and accuracy by combining dispersionless density functional and incremental post-Hartree-Fock theories: Noble gases adsorption on coronene/graphene/graphite surfaces

First-Principles Energetics of Some Nonmetallic Impurity Atoms in Plutonium Dioxide

DFT, QTAIM and NBO Investigation of the Interaction of Rare Gases with Pristine and Decorated Boron Nitride Nanotube

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