Understanding effects of molecular adsorption at a single-wall boron nitride nanotube interface from density functional theory calculations

Akdim, Brahim; Kim, S N; Naik, Rajesh R.; Maruyama, Benji; Pender, Mark J.; Pachter, Ruth

doi:10.1088/0957-4484/20/35/355705

Cited by 48 publications

(42 citation statements)

References 63 publications

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“…[38][39][40] The interaction of glycine (Gly) with BNNTs has also been studied both in the gas phase and in microsolvated conditions. In the gas phase Gly is chemisorbed on low-diameter BNNTs through dative interactions between the NH 2 group of Gly and a B atom of the BNNTs, while it is physisorbed on large-diameter BNNTs through π-stacking dispersion interactions.…”

mentioning

confidence: 99%

Intrinsic Ladders of Affinity for Amino-Acid-Analogues on Boron Nitride Nanomaterials: A B3LYP-D2* Periodic Study

Rimola

2015

J. Phys. Chem. C

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A systematic computational study of the gas-phase adsorption of different amino acidanalogues (AA-an) on a (6,0) boron nitride nanotube (BNNT) and on a boron nitride monolayer (BNML) has been performed by means of B3LYP-D2* periodic calculations. The AA-an are CH 3 -R molecules, where R are functional groups present in amino acid side chains; i.e., OH, COOH, CONH 2 , NH 2 , imidazole, guanidine, phenyl, phenol, indole, and CONHCH 3 . On (6,0) BNNT, AA-an containing N electron donor groups (i.e., R = NH 2 , imidazole and guanidine) are strongly chemisorbed through dative interactions between the N atom of the AA-an and a B atom of the nanotube and present the largest adsorption energies (∆E ads ); for AA-an bearing aromatic rings (i.e., R = phenyl, phenol and indole) and R = CONHCH 3 , adsorption is driven by π-stacking interactions (with lower ∆E ads values than the previous group); while for AA-an with O electron donor groups and H-bonding donor groups (i.e., R = OH, COOH and CONH 2 ) adsorption is dictated by dispersion of moderate strength alongside weak dative and Hbond interactions, thus presenting the lowest ∆E ads . Significant differences are found on BNML. All adducts form by means of dispersion interactions of different nature. The most stable adducts are those establishing π-stacking interactions, in which the π-systems of the AA-an are aromatic rings (i.e., R = phenyl, phenol, indole and imidazole); the AA-an group presenting the second most favorable ∆E ads also present π-stacking interactions, but the π system is a single double-bond (i.e., R = COOH, CONH 2 , guanidine and CONHCH 3 ); whereas for R = NH 2 and OH adsorption is due to CH-π interactions. On the basis of the computed adsorption energies, intrinsic affinity scales of the considered AA-an for BN nanomaterials are proposed, which can give hints about those lateral chains responsible for the protein/BN nanomaterial interaction.

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confidence: 99%

Intrinsic Ladders of Affinity for Amino-Acid-Analogues on Boron Nitride Nanomaterials: A B3LYP-D2* Periodic Study

Rimola

2015

J. Phys. Chem. C

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“…Here we should point out that for small diameters, the hybridization of the electronic structure has been observed in BNNTs using DFT simulations, with band gap values lower in smaller (3, 0) and (4, 0) models compared with ultralarge ones due to πhybridization [37]. Also while for most DFT calculations the average bond length is reported at 1.44Å [38], values between 1.47 and 1.48Å have been observed for small diameters [37]. The different average bond lengths would provide a mechanical anisotropy along axial and circumferential directions, which the MM model (not based on quantum mechanics principles) would tend to underestimate.…”

Section: Molecular Mechanics Modellingmentioning

confidence: 87%

“…The figure shows that, for each tube with a fixed diameter the frequency of both zigzag and armchair tubes decreases rapidly with the rising aspect ratio α, i.e., increasing length of BNNTs. It is well known that for a clamped classical beam the frequency is calculated by [38]…”

Section: Transverse Bending Modesmentioning

confidence: 99%

Vibration and symmetry-breaking of boron nitride nanotubes

Chowdhury¹,

Wang²,

Adhikari³

et al. 2010

Nanotechnology

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The unique features of axial, torsional, transverse and radial breathing vibrations are captured for armchair and zigzag singlewalled boron nitride nanotubes (BNNTs) based on molecular mechanics simulations and continuum mechanics theories. Equivalent Young's modulus 1 TPa and shear modulus 0.4 TPa are obtained independent of the chirality of BNNTs. In particular, a distorted optimized structure is observed for the first time for BNNTs with sufficiently large diameter and length. It is found that the deformed structures result in behaviours of BNNTs deviating from those of classical columns/beams. Such symmetry-breaking could also exert significant impacts on the structural instability (buckling) and electronic properties of BNNTs that are sensitive to the structural symmetry.

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“…The noncovalent functionalization of BNNTs with flavin mononucleotides showed strong p-p stacking between flavin molecule and BNNT sidewall, and fluorescence spectra demonstrated the nanohybrids to be highly fluorescent in the visible spectra (Gao et al 2011). Density functional theory (DFT) study on the noncovalent functionalization of BNNT with benzaldehyde and seven different heterocyclic aromatic molecules showed that weak interaction between the two interacting units can give rise to new impurity states within the band gap of pristine BNNTs suggesting the possibility of carrier doping via selective adsorption of aromatic rings (Akdim et al 2009). The DFT study on noncovalent adsorption of perylene derivatives on BNNT was carried out along with the subsequent charge transfer from the adsorbed molecule and BNNT (Gou et al 2010).…”

Section: Introductionmentioning

confidence: 99%

First principles calculation on the structure and electronic properties of BNNTs functionalized with isoniazid drug molecule

2012

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One-dimensional nanostructures such as nanowires and nanotubes are stimulating tremendous research interest due to their structural, electronic and magnetic properties. We perform first principles calculation using density functional theory on the structural, and electronics properties of BNNTs adsorbed with isoniazid (INH) drug via noncovalent functionalization using the GGA/PBE functional and DZP basis set implemented in SIESTA program. The band structure, density of states and projected density of states (PDOS) plots suggest that isoniazid prefers to get adsorbed at the hollow site in case of (5,5) BNNT, whereas in (10,0) BNNT it favours the bridge site. The adsorption energy of INH onto (5,5) BNNT is smaller than in (10,0) BNNT which proposes that (10,0) BNNT with a larger radius compared to (5,5) BNNT is more favourable for INH adsorption as the corresponding distortion energy will also be quite lower. Functionalization of (5,5) and (10,0) BNNTs with isoniazid displays the presence of new impurity states (dispersionless bands) within the HOMO-LUMO energy gap of pristine BNNT leading to an increase in reactivity of the INH/BNNT system and lowering of the energy gap of the BNNTs. The PDOS plots show the major contribution towards the dispersionless impurity states is from INH molecule itself rather than from BNNT near the Fermi energy region. To summarize, noncovalent functionalization of BNNTs with isoniazid drug modulates the electronic properties of the pristine BNNT by lowering its energy gap with respect to the Fermi level, as well as demonstrating the preferential site selectivity for adsorption of isoniazid onto the nanotube sidewalls of varying chirality.

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Understanding effects of molecular adsorption at a single-wall boron nitride nanotube interface from density functional theory calculations

Cited by 48 publications

References 63 publications

Intrinsic Ladders of Affinity for Amino-Acid-Analogues on Boron Nitride Nanomaterials: A B3LYP-D2* Periodic Study

Intrinsic Ladders of Affinity for Amino-Acid-Analogues on Boron Nitride Nanomaterials: A B3LYP-D2* Periodic Study

Vibration and symmetry-breaking of boron nitride nanotubes

First principles calculation on the structure and electronic properties of BNNTs functionalized with isoniazid drug molecule

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