Contribution of Chirality to the Adsorption of a Kr Atom on a Single Wall Carbon Nanotube

Kim, Hye-Young; Booth, Eric; Mbaye, Mamadou; Gatica, Silvina M.

doi:10.1007/s10909-014-1095-7

Cited by 5 publications

(4 citation statements)

References 26 publications

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“…The ¼ phase appears in the zigzag NTs of intermediate width (6.7-17.6 Å radii), while the phase is incommensurate in the same-radii armchair NTs. This result agrees with predictions by Kim et al [43] showing that the corrugation of the gas surface interactions depends on the chiral angle; the chiral angle of zigzag and armchair NTs are 0 and 30°respectively. In wider zigzag NTs (25.83-28.18 Å), Kr forms a low density 1/6 phase.…”

Section: Adsorption On a Suspended Carbon Nanotubesupporting

confidence: 92%

Adsorption of Gases in Nanomaterials: Theory and Simulations

Mbaye

Maiga

Gatica

2014

Progress in Optical Science and Photonics

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Physical adsorption (physisorption) is the study of atoms or molecules weakly bound to material surfaces. Physisorption-related investigations raise critical questions concerning phase transitions, fractals, wetting transitions, two-dimensional superfluidity, and Van der Waals interactions. This chapter focuses on adsorption of gases (e.g. Ar, Kr, H 2 , CO 2 , and CH 4 ) in nanomaterials, and in particular the authors describe equilibrium properties of the gases adsorbed in carbon nanotubes, graphene and Metal Organic Frameworks (MOFs). The adsorption potential used for developing the theoretical model for studying physisorption involves the summing of two-body interactions, and several important properties of adsorbates can be obtained via simulations, namely equilibrium properties, thermal characteristics, selectivity, wetting features, and structure and phase of the adsorbed monolayer. Applications of physisorption include the separation of cryogenic gases, their storage and their use as a surface characterization tool.

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Section: Adsorption On a Suspended Carbon Nanotubesupporting

confidence: 92%

Adsorption of Gases in Nanomaterials: Theory and Simulations

Mbaye

Maiga

Gatica

2014

Progress in Optical Science and Photonics

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“…[106][107][108] Kim et al utilized this potential for studying the relation between the corrugated geometries and the chirality of carbon nanotubes for Kr adsorption. 109 The anisotropic 6-12 potential was modified by de Lara-Castells et al to account for anti-corrugation effects in the interaction of He with metallic surfaces. 110 This new potential, namely the pairwise potential model (PPM), consists of both dispersionless and dispersion contributions.…”

Section: Empirical Formulations For the Intermolecular Interactions O...mentioning

confidence: 99%

“…Kim et al . utilized this potential for studying the relation between the corrugated geometries and the chirality of carbon nanotubes for Kr adsorption 109 . The anisotropic 6–12 potential was modified by de Lara‐Castells et al .…”

Section: Empirical Formulations For the Intermolecular Interactions O...mentioning

confidence: 99%

A journey toward the heaven of chemical fidelity of intermolecular force fields

James

John

Melekamburath

et al. 2022

WIREs Comput Mol Sci

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Alongside the evolution of density functional theory into a new era led by the dispersion-corrected hybrid density functional theory approaches, formulation of a new generation of intermolecular potentials has also taken the center stage. An ideal potential formulation should desirably possess simplicity of functional forms, physically meaningful parameters, separability of various terms into atomic-level contributions, computational tractability, ability to capture non-additivity of interactions, transferability across different chemical species, and crucially, chemical fidelity in terms of reproducing the benchmark data. The Lennard-Jones potential, one of the popular intermolecular pair potentials for performing large-scale simulations fails to capture the intricate features of molecular interactions. Woven around the central theme of anisotropy in the nature of intermolecular interactions, herein, we describe various landmark contributions in the quest for chemical fidelity of empirical potential formulations that include (i) incorporation of the anisotropic nature of exchange-repulsion and dispersion contributions, (ii) multipolar description of the dispersion terms, (iii) damping functions to provide an accurate description of the asymptotes, and (iv) transferability of intermolecular interaction terms. We illustrate the nuances of intermolecular force field development in the context of modeling the non-covalent interactions governing the (i) binding of atoms and molecules with carbon nanostructures, (ii) molecular aggregates of polycyclic aromatic hydrocarbons, and (iii) interlayer interactions in layered nanostructures. We exemplify the hierarchy of empirical potentials by depicting them on the various rungs of the Jacob's ladder equivalent of density functional theory for the intermolecular force fields. Finally, we discuss some possible futuristic directions in intermolecular force field development.

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“…The ground-breaking development of gallium nitride by Nakamura and co-workers has led to major advances in lighting technology and was recently rewarded with the Nobel Prize in physics. − Gallium nitride has a wide range of current applications, including for ultraviolet and blue light-emitting diodes, white lighting, lasers, power transistors and integrated circuit technologies. ,, In addition, GaN has potential applications in the areas of chemical and biological sensors based on its biocompatibility, semiconducting nature, and physical and chemical stability. − The key to applications in these latter cases is an improved understanding of the GaN surface and its properties including stoichiometry, electronic states, surface diffusion, and even chirality. − …”

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confidence: 99%

Native Gallium Adatoms Discovered on Atomically-Smooth Gallium Nitride Surfaces at Low Temperature

2015

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In advanced compound semiconductor devices, such as in quantum dot and quantum well systems, detailed atomic configurations at the growth surfaces are vital in determining the structural and electronic properties. Therefore, it is important to investigate the surface reconstructions in order to make further technological advancements. Usually, conventional semiconductor surfaces (e.g., arsenides, phosphides, and antimonides) are highly reactive due to the existence of a high density of group V (anion) surface dangling bonds. However, in the case of nitrides, group III rich growth conditions in molecular beam epitaxy are usually preferred leading to group III (Ga)-rich surfaces. Here, we use low-temperature scanning tunneling microscopy to reveal a uniform distribution of native gallium adatoms with a density of 0.3%-0.5% of a monolayer on the clean, as-grown surface of nitrogen polar GaN(0001̅) having the centered 6 × 12 reconstruction. Unseen at room temperature, these Ga adatoms are strongly bound to the surface but move with an extremely low surface diffusion barrier and a high density saturation coverage in thermodynamic equilibrium with Ga droplets. Furthermore, the Ga adatoms reveal an intrinsic surface chirality and an asymmetric site occupation. These observations can have important impacts in the understanding of gallium nitride surfaces.

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Contribution of Chirality to the Adsorption of a Kr Atom on a Single Wall Carbon Nanotube

Cited by 5 publications

References 26 publications

Adsorption of Gases in Nanomaterials: Theory and Simulations

Adsorption of Gases in Nanomaterials: Theory and Simulations

A journey toward the heaven of chemical fidelity of intermolecular force fields

Native Gallium Adatoms Discovered on Atomically-Smooth Gallium Nitride Surfaces at Low Temperature

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