Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine

Poater, Albert; Gallegos, Ana; Cavallo, Luigi; Poch, M.; Sola, M.; Worth, Andrew

doi:10.2174/092986712803530548

Cited by 17 publications

(3 citation statements)

References 24 publications

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“…Carbon prismanes are of significant fundamental and applied interest [1 -5]. They belong to the family of tubular quasi-1D sp 3 -hybridized carbon materials [6 -7]. Some novel carbon materials with attractive mechanical characteristics contain prismanelike structural fragments [8 -10].…”

Section: Introductionmentioning

confidence: 99%

Energy and electronic characteristics of silicon polyprismanes: density functional theory study

Gimaldinova¹,

Katin²,

Salem³

et al. 2018

LoM

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We report structural, energetic and some electronic properties of [n,4]-, [n,5]-, and [n,6]silaprismanes (polysilaprismanes), i.e. silicon nanotubes of a special type constructed from dehydrogenated molecules of cyclosilanes (silicon rings) Si 4-, Si 5-, and Si 6 , respectively. For large n, polysilaprismanes can be considered as the analogs of silicon nanotubes with an extremely small cross-section in the form of a regular polygon. Binding energies, interatomic bonds, and the energy gaps between the highest and lowest occupied molecular orbitals (HOMO and LOMO, respectively) have been calculated using the density functional theory for the systems up to ten layers. It is found that [n,4]silaprismane is not thermodynamically stable in the bulk limit (n → ∞), while the [n,5]-and [n,6]silaprismanes conserve their highly strained framework and become more thermodynamically stable as the number of layers n increases. Moreover, the HOMO-LUMO gap analysis reveals that the [n,5]-and [n,6]silaprismanes with the large effective length can be referred to semimetals or even the conductors. So, they can be successfully used unlike the carbon analogs in nanoelectronics as functional nanowires or the basis for the computational logic elements without any additional doping or applying the mechanical stresses. Thicknesses of silaprismanes are comparable with that of the smallest carbon nanotubes.

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Section: Introductionmentioning

confidence: 99%

Energy and electronic characteristics of silicon polyprismanes: density functional theory study

Gimaldinova¹,

Katin²,

Salem³

et al. 2018

LoM

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“…with ω being the Parr electrophilicity index, and μ and η respectively stand for the chemical potential and the molecular hardness, which are defined as the first and second derivatives of the energy with respect to N at a fixed external potential, given an N-electron system with total electronic energy E. [65][66][67][68][69][70][71][72] To solve μ and η, the Koopmans' approximation was adopted, and HOMO and LUMO energies were calculated at the (PB-PCM: toluene)-M06-D3/ LACV3P + + **//B3LYPÀ D3/LACVP** level of theory. [73]…”

Section: Computational Detailsmentioning

confidence: 99%

Electrophilicity of Hoveyda‐Grubbs Olefin Metathesis Catalysts as the Driving Force that Controls Initiation Rates

Martínez

Trzaskowski

2022

ChemPhysChem

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The dissociative mechanism of initiation for a series of Hoveyda-Grubbs type metathesis catalysts modified at the para and meta positions in the isopropoxybenzylidene ligand is investigated by means of DFT calculations. The electron donating/withdrawing capacity of the ligand was screened through the incorporation of various substituents such as halogens, nitro, alkoxides, ketones, esters, amines, and amides. Variations in structural parameters, energy barriers for the RuÀ O bond dissociation, and RuÀ O bond strength were examined as a function of the Hammett constant. It was found that electronic properties of the catalysts such as chemical potential, hardness, and electrophilicity correlate linearly with the dissociative energy barriers. These findings enable a systematic rationalization and prediction of rate of precatalyst initiation through the calculation of only the HOMO-LUMO gap of catalysts, as the faster the initiation, the more electrophilic the catalyst.

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“…In addition, recent ab initio calculations predicted that "long" (up to = 10) and even infinite ( → ∞) [n,4]prismanes were stable and could exhibit the metallic behavior [15]. Moreover, the particular electronic properties of long PP make them potentially suitable in the biomedical sector as biological ion carriers [16][17][18]. So they can be used as drug delivery systems in the field of nanomedicine.…”

Section: Introductionmentioning

confidence: 99%

Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study

Katin

Shostachenko

Avkhadieva

et al. 2015

Advances in Physical Chemistry

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We report geometry, energy, and some electronic properties of [n,4]- and [n,5]prismanes (polyprismanes): a special type of carbon nanotubes constructed from dehydrogenated cycloalkane C4- and C5-rings, respectively. Binding energies, interatomic bonds, and the energy gaps between the highest occupied molecular orbital (HOMO) and the lowest unoccupied molecular orbital (LUMO) have been calculated using density functional approach and nonorthogonal tight-binding model for the systems up to thirty layers. It is found that polyprismanes become more thermodynamically stable as their effective length increases. Moreover, they may possess semiconducting properties in the bulk limit.

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Tuning the Electronic Properties by Width and Length Modifications of Narrow- Diameter Carbon Nanotubes for Nanomedicine

Cited by 17 publications

References 24 publications

Energy and electronic characteristics of silicon polyprismanes: density functional theory study

Energy and electronic characteristics of silicon polyprismanes: density functional theory study

Electrophilicity of Hoveyda‐Grubbs Olefin Metathesis Catalysts as the Driving Force that Controls Initiation Rates

Geometry, Energy, and Some Electronic Properties of Carbon Polyprismanes: Ab Initio and Tight-Binding Study

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