Silicon adsorption in single walled nanotubes

Colussi, Martin; Neves, Lucio Pereira; Baierle, R. J.

doi:10.1590/s0103-97332006000600023

Cited by 6 publications

(4 citation statements)

References 8 publications

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“…This can be attributed to the lowered HOMO/LUMO gaps which lead to the properties of the C 80 cage to be modified. The amino acids interact with reactive sites along the C 80 cage permits the HOMO/LUMO gap to be modified in as to trap free radicals or harmful metal species in biological systems 23. The linkage of the amino acids occurs through the α‐CH proton and the carbon atoms.…”

Section: Discussionmentioning

confidence: 99%

[80]Fullerene–amino acid interactions: Theoretical insights

León

Jalbout

Basiuk

2009

Int J of Quantum Chemistry

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This work reports the interactions of a C80 fullerene species with the 20 naturally occurring amino acids. As a result of the analysis of multiple configurations, we have determined that the most stable C80 complexes form with thiol containing amino acids. The stabilities of the resulting complexes have been classified according to biochemical classifications that are used to develop trends among the calculated data. The computed trends in the dissociation energies are related to the backbone structure of the corresponding amino acids. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2010

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Section: Discussionmentioning

confidence: 99%

[80]Fullerene–amino acid interactions: Theoretical insights

León

Jalbout

Basiuk

2009

Int J of Quantum Chemistry

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“…On the other hand, the upper solid curve (Red) in Figure 3a was [36] in Equations (2) and 3, and by adopting 1/R t ≡ 1.724 nm −1 and α ≡ 0.027 in Equation 4 o were obtained by adapting the Lennard-Jones parameter for Ar atoms [37] to those for Si and C atoms, and by adapting the Si − C binding energy for single-layered graphene [36], respectively. The reference constant 1/R t was based on the radius of curvature R t = 5.8 A of the tip apex in our study.…”

Section: Interatomic Forces Obtained At Atomically Specific Sitesmentioning

confidence: 99%

Atomic-Site-Specific Analysis on Out-of-Plane Elasticity of Convexly Curved Graphene and Its Relationship to s p 2 to s p 3 Re-Hybridizatio

Ashino

Wiesendanger

2018

Crystals

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The geometry of two-dimensional crystalline membranes is of interest given its unique synergistic interplay with their mechanical, chemical, and electronic properties. For one-atom-thick graphene, these properties can be substantially modified by bending at the nanometer scale. So far variations of the electronic properties of graphene under compressing and stretching deformations have been exclusively investigated by local-probe techniques. Here we report that the interatomic attractive force introduced by atomic force microscopy triggers "single"-atom displacement and consequently enables us to determine out-of-plane elasticities of convexly curved graphene including its atomic-site-specific variation. We have quantitatively evaluated the relationship between the out-of-plane displacement and elasticity of convexly curved graphene by three-dimensional force field spectroscopy on a side-wall of a hollow tube with a well-defined curvature. The substantially small intrinsic modulus that complies with continuum mechanics has been found to increase significantly at atomically specific locations, where sp 2 to sp 3 re-hybridization would certainly take place.

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“…1/R t is the reference constant and α is a positive number. The superior approximation of all four | U o | values was obtained by adopting and 49 in Eq. (1) and by adopting 1/R t ≡ 1.724 nm −1 and α ≡ 0.027 in Eq.…”

Section: Correlation Of Interatomic Forces and Potentials To The Curvmentioning

confidence: 99%

“…(2) , respectively. The former well-depth parameter was obtained by adapting the Lennard-Jones parameter for Ar atoms 50 to those for Si and C atoms, and adapting the latter by the Si-C binding energy for single-layered graphene 49 . The reference constant 1/R t was based on the radius of curvature R t = 5.8 Å of the tip apex, estimated by analysing the 3D topographies 51 in our study.…”

Section: Correlation Of Interatomic Forces and Potentials To The Curvmentioning

confidence: 99%

Attractive force-driven superhardening of graphene membranes as a pin-point breaking of continuum mechanics

Ashino

Wiesendanger²

2017

Sci Rep

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Bending at the nanometre scale can substantially modify the mechanical, chemical and electronic properties of graphene membranes. The subsequent response of chemical bonds leads to deviations from plate idealisation in continuum mechanics. However, those phenomena have thus far been investigated exclusively by measuring the electronic properties of graphene deformed by compressing and stretching with local-probe techniques. Here, we report that the interatomic-attractive forces applied on the convexly-curved graphene by the probe tip give rise to a pin-point breaking of the plate idealisation in the continuum mechanics, facilitating atomically-localised enhancements in its chemical reactivity and mechanical strength. Thorough characterisations were conducted by atomic force microscopy and force field spectroscopy on hollow nanotubes, rolled-up graphene, with different diameters. Their topmost parts supplied well-defined curvatures of the convex graphene. We found that a significant enhancement in the out-of-plane Young’s modulus from 13 to 163 GPa, “superhardening”, was realised with the nonlinear transition of bond configurations. Our findings provide a fundamental understanding of the relationships between the structure of atomistic membranes and the dynamic behaviour of approaching exterior atoms or molecules and their subsequent interplay with chemical and mechanical properties. Thus, these results encourage the application of such membranes in functionally-controllable materials or devices.

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Silicon adsorption in single walled nanotubes

Cited by 6 publications

References 8 publications

[80]Fullerene–amino acid interactions: Theoretical insights

[80]Fullerene–amino acid interactions: Theoretical insights

Atomic-Site-Specific Analysis on Out-of-Plane Elasticity of Convexly Curved Graphene and Its Relationship to s p 2 to s p 3 Re-Hybridizatio

Attractive force-driven superhardening of graphene membranes as a pin-point breaking of continuum mechanics

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