Hydrogen binding energy of halogenated C40 cage: An intermediate between physisorption and chemisorption

Hindi, Awatif A.; El-Barbary, A. A.

doi:10.1016/j.molstruc.2014.09.034

Cited by 16 publications

(4 citation statements)

References 51 publications

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“…The DFT method, including local or non-local functionals, yields molecular structures and energies in excellent agreement with experimental results [13][14][15][16][17][18]. Among the numerous available DFT methods the B3LYP method is selected, wh ich co mbines the Becke 's threeparameter exchange functional (B3) with the Lee, Yang and Parr correlat ion functional (LYP) [19][20].…”

Section: Methodsmentioning

confidence: 96%

Vacancy cluster in graphite: Migration energy and aggregation mechanism

El-Barbary

2018

AIP Conference Proceedings

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Abstract. Vacancy clusters in graphite have been investigated using Density Functional T heory (DFT) within B3LYP exchange-functional. The smallest size of vacancy clusters (V 4 ) has been chosen to study the migration energy and aggregation mechanism. Two main types of V 4 vacancy clusters have been modeled, the disc ( ) and the line vacancy clusters; including boat vacancy ( ) and zig-zag vacancy ( ). The results show that the presence of unstable V 3 vacancy may induce the mono-vacancy to migrate with low energy and vanish through forming stable V 4 vacancy cluster. Also, the calculated energy barriers required to form the boat vacancy cluster ( ), the zig-zag vacancy cluster ( ) and disk vacancy cluster ( ) support that the disc and the boat vacancy clusters co-exist. However the zig-zag type might only exist by knocking-out mechanism for highly irradiated graphite.

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Section: Methodsmentioning

confidence: 96%

Vacancy cluster in graphite: Migration energy and aggregation mechanism

El-Barbary

2018

AIP Conference Proceedings

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“…All obtained structures are fully optimized and are performed with the density functional theory as implemented within G03W package [16][17][18][19], applying B3LYP exchange-functional [20,21] at basis set 6-31G(d, p). The optimization is applied using spin average and spin polarized for paired and unpaired electron systems, respectively.…”

Section: Methodsmentioning

confidence: 99%

1H and 13C NMR chemical shift investigations of hydrogenated small fullerene cages Cn, CnH, CnHn and CnHn+1: n=20, 40, 58, 60

El-Barbary

2015

Journal of Molecular Structure

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“…Density Functional Theory (DFT) calculations have been performed employing the B3LYP exchange-correlation functional [23] [24] and the 3-21G standard basis set as implemented in the Gaussian 03W program [25] [26]. The samples of study are pure and mono-hydrogenated CNCs and BNNCs with five disclination angles, 60˚ (a five-membered ring at the apex), 120˚ (a four-membered ring at the apex), 180˚ (a three-membered ring at the apex), 240˚ (a bicyclic system at the apex) and 300˚ (a complex with a three-membered and four-membered rings at the apex), see Figure 1.…”

Section: Methodsmentioning

confidence: 99%

The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets

El-Barbary¹,

Kamel²,

Eid³

et al. 2015

Graphene

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A systematic computational study of surface reactivity for pure and mono-hydrogenated carbon nanocoes (CNCs) formed from graphene sheets as functions of disclination angle, cone size and hydrogenation sites has been investigated through density functional (DFT) calculations and at the B3LYP/3-21G level of theory. Five disclination angles (60˚, 120˚, 180˚, 240˚ and 300˚) are applied and at any disclination angle four structures with different sizes are studied. For comparison, pure and mono-hydrogenated boron nitride nanocones (BNNCs) with disclination angles 60˚, 120˚, 180˚, 240˚ and 300˚ are also investigated. The hydrogenation is done on three different sites, H S1 (above the first neighbor atom of the apex atoms), H S2 (above one atom of the apex atoms) and H S3 (above one atom far from the apex atoms). Our calculations show that the highest surface reactivity for pure CNCs and BNNCs at disclination angles 60˚, 180˚ and 300˚ is 23.50 Debye for B41N49H10 cone and at disclination angles 120˚ and 240˚ is 15.30 Debye for C94H14 cone. For mono-hydrogenated CNCs, the highest surface reactivity is 22.17 Debye for C90H10-H S3 cone at angle 300˚ and for mono-hydrogenated BNNCs the highest surface reactivity is 28.97 Debye for B41N49H10-H S1 cone when the hydrogen atom is adsorbed on boron atom at cone angle 240˚.

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Hydrogen binding energy of halogenated C40 cage: An intermediate between physisorption and chemisorption

Cited by 16 publications

References 51 publications

Vacancy cluster in graphite: Migration energy and aggregation mechanism

Vacancy cluster in graphite: Migration energy and aggregation mechanism

1H and 13C NMR chemical shift investigations of hydrogenated small fullerene cages Cn, CnH, CnHn and CnHn+1: n=20, 40, 58, 60

The Surface Reactivity of Pure and Monohydrogenated Nanocones Formed from Graphene Sheets

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