B36N36 fullerene-like nanocages: A novel material for drug delivery

Ganji, Masoud Darvish; Yazdani, Hossein; Mirnejad, A.

doi:10.1016/j.physe.2010.04.018

Cited by 74 publications

(24 citation statements)

References 44 publications

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“…To states only on the coronene surface implies that there is weak interaction between two interacting molecules [54][55][56]. After analyzing the structural and electronic properties of absorption 12 configuration, one can conclude that the H 2 molecule weakly binds to graphene surface.…”

Section: Resultsmentioning

confidence: 99%

Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study

Ganji

Hosseinikhah

Amini-tabar

2015

Phys. Chem. Chem. Phys.

110

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This work investigates hydrogen adsorption onto various graphene flakes such as coronene and coronene-like as suitable models of graphene within the framework of the DFT-B3LYP method. The non-local van der Waals (vdW) density functional (B3LYP-D3) method is used for both structural geometry optimization and total energy estimations. Calculations were carried out for a hydrogen molecule above a coronene surface with both conventional and vdW corrected DFT to investigate how these approaches perform in the case of hydrogen adsorption on a graphene surface. Our first-principles results within the B3LYP-D3/def2-TZVPP model show that hydrogen physisorbs on a coronene surface with an adsorption energy of -5.013 (kJ mol(-1)) which is in good agreement with the experimental value. The influence of the basis set and graphene flake size were also evaluated and the results indicate that these slightly affect the adsorption properties. We found also that it is crucial to use non-local dispersion interactions to get accurate results for hydrogen adsorption on a graphene surface. Furthermore, the co-adsorption of H2 molecules onto the graphene surface was investigated. The results obtained at the B3LYP-D3/def2-TZVP level show that H2 molecules can be physisorbed on both sides of the graphene layer with adsorption properties similar to those for a single surface. Finally, we showed that H2 molecules might be bound to the graphene surface via a bilayer adsorption scheme with weak adsorption energy. Charge population and electron density analysis confirm the weak binding nature of the system under consideration.

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Section: Resultsmentioning

confidence: 99%

Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study

Ganji

Hosseinikhah

Amini-tabar

2015

Phys. Chem. Chem. Phys.

110

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“…20 The calculated Table III. Interamolecular distances and bond lengths of the energetically most favorable configuration of C 60 Al-Gly complex before and after full structural optimization.…”

Section: Resultsmentioning

confidence: 99%

“…12 Therefore, numerous investigations have been devoted to the possibility of formation of stable complexes between various fullerene nanocages and amino acids. [13][14][15][16][17][18][19][20][21] The simplest form of the twenty standard amino acids, glycine (Gly), as a backbone of a protein can participate in several prominent reactions such as biosynthesis of serine, glutathione and heme. [22][23] It was indicated that glycine might be directly * Author to whom correspondence should be addressed.…”

Section: Introductionmentioning

confidence: 99%

Theoretical Investigation of the Interaction Between Al-Decorated C<SUB>60</SUB> Fullerene and Glycine Amino Acid: Density Functional Calculations

Ahmadian¹,

Ganji²,

Valizadeh³

2012

Jnl of Comp & Theo Nano

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To search for suitable nanovectors for the drug delivery, we investigated the possibility of formation of complexes between Al-decorated C 60 (C 60 Al) fullerene and glycine amino acid using density functional theory (DFT) calculations. Compared with pristine C 60 fullerene, the C 60 Al system has slightly higher binding energy value. Results from binding energies indicate, however, that adsorption property is typical for the physisorption. In addition, the calculated density of states (DOS) and HOMO/LUMO isosurfaces show that there is no significant orbital hybridization between glycine and C 60 Al molecules. Therefore, Al atoms enhance slightly proteins binding capability in fullerene and can be used for the noncovalent functionalization of the carbon based nanocages which play an important role in systems for biological species immobilization on fullerenes.

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“…C60 is a nanomaterial produced worldwide with a unique cage-like molecular structure made solely of carbon. For this reason, chemicoephysical interactions of C60 with several molecules have been widely investigated in search of potential industrial (Nakashima et al, 1998;Cho et al, 2005;Goyal et al, 2005) and medical (Partha et al, 2008;Pinteala et al, 2009;Ganji et al, 2010;Tarabukina et al, 2010;Santos et al, 2011) applications. Henry et al (2011) highlighted the potential environmental risk of fullerene exposure due to its capacity to act as a carrier for other contaminants, according to the Trojan horse concept.…”

Section: Interactive Effects Of Carbon-based Nps With Other Contaminantsmentioning

confidence: 99%

Interactive effects of nanoparticles with other contaminants in aquatic organisms: Friend or foe?

Canesi

Ciacci

Balbi

2015

Marine Environmental Research

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B36N36 fullerene-like nanocages: A novel material for drug delivery

Cited by 74 publications

References 44 publications

Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study

Theoretical insight into hydrogen adsorption onto graphene: a first-principles B3LYP-D3 study

Theoretical Investigation of the Interaction Between Al-Decorated C<SUB>60</SUB> Fullerene and Glycine Amino Acid: Density Functional Calculations

Interactive effects of nanoparticles with other contaminants in aquatic organisms: Friend or foe?

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