DFT study on the functionalization of a BN nanotube with sulfamide

Beheshtian, Javad; Peyghan, Ali Ahmadi; Tabar, Mohammad Bigdeli; Bagheri, Zargham

doi:10.1016/j.apsusc.2012.11.128

Cited by 91 publications

(13 citation statements)

References 37 publications

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“…[53][54][55] nanostructures, the work is replicated for different geometric structures of pristine In 2 O 3 , which is discussed in the supplementary material and the results also shows that In 2 O 3 is an excellent material to sense Cl 2 gas molecules.…”

Section: E Ad = [E(in 2 O 3 / CL 2 ) -E(in 2 O 3 ) -E(cl 2 )] (2)mentioning

confidence: 94%

DFT investigation on interaction of chlorine with In₂O₃ nanostructures

Nagarajan

Chandiramouli

2015

Can. J. Chem.

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The structural, electronic and adsorption properties of chlorine on pristine, Sn, Al and F substituted In 2 O 3 nanostructures are successfully optimized and computed using density functional theory along with B2LYP/ LanL2DZ basis set. The electronic properties of pristine, Sn, Al and F substituted In 2 O 3 nanostructures are discussed in terms of ionization potential, HOMO-LUMO gap, and electron affinity. The dipole moment and point symmetry group of In 2 O 3 nanostructures are also reported. The structural stability of pristine, Sn, Al, and F substituted In 2 O 3 nanostructures are investigated in terms of formation energy. The adsorption properties of chlorine on indium oxide are studied and the most appropriate adsorption sites of Cl 2 on In 2 O 3 nanostructures are reported. The adsorption properties of hydrogen on In 2 O 3 nanostructures are also investigated and it inferred that In 2 O 3 exhibits good sensing characteristics towards hydrogen. The adsorbed energy, HOMO-LUMO gap, Mulliken population analysis and average energy gap variation are used to identify the prominent adsorption site of Cl 2 on In 2 O 3 material. The substitution of F in In 2 O 3 nanostructure enhances the Cl 2 adsorption properties in the mixed gas atmosphere.

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Section: E Ad = [E(in 2 O 3 / CL 2 ) -E(in 2 O 3 ) -E(cl 2 )] (2)mentioning

confidence: 94%

DFT investigation on interaction of chlorine with In₂O₃ nanostructures

Nagarajan

Chandiramouli

2015

Can. J. Chem.

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“…The adsorption energy of volatiles emitted from the pear fruit upon adsorption on the BSi sheet is studied using adsorption energy (E ad ) [30][31][32][33], which is given by the equation as follows:…”

Section: Adsorption Of Vocs Emitted From Pear Fruit On Silicene Nanosmentioning

confidence: 99%

Silicene nanosheet to discriminate the quality of pear fruit based on volatiles adsorption — a DFT application

Bhavadharani¹,

Nagarajan²,

Chandiramouli³

2019

Condens. Matter Phys.

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We report the interaction between the silicene nanosheet (Si-NS) and volatile organic compounds (VOCs) released from the pear fruit (Pyrus communis) in ripened and over-ripened stages using density functional theory (DFT) technique. The geometric stability of Si-NS is studied from the phonon band structure. Further, the electronic property of Si-NS is studied from the energy band gap structure, and the energy gap is found to be 0.46 eV, which exhibits semiconductor property. The outcomes infer that the adsorption of volatiles released from the pear fruit on silicene nanosheet is in the following order hexyl acetate → butyl acetate → butyl butyrate in the ripened stage whereas in the over-ripened stage the adsorption sequence is noticed to be acetic acid → ethyl acetate → 1-butanol. The adsorption property of pear fruit volatiles on silicene nanosheet is documented with the adsorption energy, average energy gap changes, and Bader charge transfer. Moreover, the adsorption of VOCs on silicene nanosheet is also explored using the energy band structure, electron density along with the adsorption sites and density of states (DOS) spectrum. Besides, the findings reveal that the silicene nanosheet can be used to discriminate the quality of pear fruit.

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“…With the advent of nanotechnology, the development of sensors has accelerated because of the high adsorption capacity, high surface/volume ratio and unique electronic sensitivity of nanostructures. [6][7][8][9][10][11][12][13][14][15] Therefore, many nanostructure-based sensors have been presented for many chemicals by theoretical and experimental researchers. [16][17][18][19][20][21][22][23][24][25] Graphene is one of the most important carbon nanostructures which has been applied frequently as a chemical sensor.…”

Section: Introductionmentioning

confidence: 99%

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

Hosseinian

Gharachorloo

Lighvani

et al. 2018

Applied Organom Chemis

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It has been previously reported that the recently synthesized hexa‐peri‐hexabenzocoronene (HBC) nanographene cannot detect toxic chloropicrin (CP) gas. To overcome this problem, we examined the effect of Al doping and applying an electric field on the sensitivity of HBC towards CP gas by means of density functional theory calculations. We found that the Al‐doping process significantly increases the adsorption energy of CP gas from −7.1 to −39.9 kcal mol−1 but decreases the sensitivity of HBC. By applying an electric field, the HBC is polarized with two different electrostatic potentials on its different surfaces, which increases the adsorption energy. By increasing the electric field strength, the adsorption energy and electronic sensitivity of HBC are increased. We predicted that in the presence of an electric field of about −0.025 au, HBC can act as an electronic senor or a work function‐type sensor with a short recovery time. At this field, the electrical conductivity of HBC is significantly increased on CP adsorption which generates an electrical signal. Increasing the electric field to higher intensities is not favourable because of increasing recovery times, and decreasing it to lower intensities reduces the sensitivity of HBC.

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DFT study on the functionalization of a BN nanotube with sulfamide

Cited by 91 publications

References 37 publications

DFT investigation on interaction of chlorine with In₂O₃ nanostructures

DFT investigation on interaction of chlorine with In₂O₃ nanostructures

Silicene nanosheet to discriminate the quality of pear fruit based on volatiles adsorption — a DFT application

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

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DFT study on the functionalization of a BN nanotube with sulfamide

Cited by 91 publications

References 37 publications

DFT investigation on interaction of chlorine with In2O3 nanostructures

DFT investigation on interaction of chlorine with In2O3 nanostructures

Silicene nanosheet to discriminate the quality of pear fruit based on volatiles adsorption — a DFT application

The effect of electric field and Al doping on the sensitivity of hexa‐peri‐hexabenzocoronene nanographene to chloropicrin

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DFT investigation on interaction of chlorine with In₂O₃ nanostructures

DFT investigation on interaction of chlorine with In₂O₃ nanostructures