Quantum chemical density functional theory (DFT) calculations were performed to investigate the adsorption of arsine (AsH3) gaseous substance at the surface of representative models of boron nitride (B16N16), aluminum nitride (Al16N16), and silicon carbide (Si16C16) fullerene-like nanocages. The results indicated that the adsorption processes of AsH3 could be taken place by each of B16N16, Al16N16, and Si16C16 nanocages. Moreover, the electronic molecular orbital properties indicated that the electrical conductivity of nanocages were changed after the adsorption processes enabling them to be used for sensor applications. To analyze the strength of interacting models, the quantum theory of atoms in molecules (QTAIM) was employed. As a typical achievement of this work, it could be mentioned that the investigated Si16C16 fullerene-like nanocage could work as a suitable adsorbent for the AsH3 gaseous substance proposing gas-sensor role for the Si16C16 fullerene-like nanocage.
SenP., NwaharaN. and NyokongT., Photodynamic antimicrobial activity of benzimidazole substituted phthalocyanine when conjugated to nitrogen doped graphene quantum dots against staphylococcus aureus, Main Group Chemistry20 (2021), 175–191.
2.
HarismahK., OzkendirO.M. and MirzaeiM., Lithium adsorption at the C20 fullerene-like cage: DFT approach, Advanced Journal of Science and Engineering1 (2020), 74–79.
3.
MoradiM., NouralieiM. and MoradiR., Theoretical study on the phenylpropanolamine drug interaction with the pristine, Si and Al doped [60] fullerenes, Physica E: Low-dimensional Systems and Nanostructures87 (2017), 186–191.
4.
HarismahK., NayiniM.M., MontazeriS., AriaeiS. and NouralieiM., DFT investigation of SiO2 nanotube for adsorption of methyl-and propyl-paraben, Main Group Chemistry20 (2021), 355–363.
5.
NouralieiM., KarimkhaniM., MansouriS. and BagheriZ., Geometry-controlled carbon nanostructures as effective drug delivery carriers for MAO enzyme inhibitors: A DFT study, Journal of Molecular Liquids340 (2021), 116857.
6.
ZandiH. and HarismahK., Density functional theory analyses of non-covalent complex formation of 6-thioguanine and coronene, Lab-in-Silico2 (2021), 57–62.
7.
ShenderovaO.A., ZhirnovV.V. and BrennerD.W., Carbon nanostructures, Critical Reviews in solid State and Material Sciences27 (2002), 227–356.
8.
HarismahK., MirzaeiM., GhasemiN. and NejatiM., Non-covalent functionalisation of C30 fullerene by pyrrole-n-carboxylic acid (n=2, 3): Density functional theory studies, Zeitschrift für Naturforschung A73 (2018), 51–56.
9.
AramidehM., MirzaeiM., KhodarahmiG. and GülserenO., DFT studies of graphene-functionalised derivatives of capecitabine, Zeitschrift für Naturforschung A72 (2017), 1131–1138.
10.
PanahyabA. and SoleymanabadiH., Ozone adsorption on a BN fullerene-like nano-cage: A DFT study, Main Group Chemistry15 (2016), 347–354.
11.
KouchakiA., GülserenO., HadipourN. and MirzaeiM., Relaxations of fluorouracil tautomers by decorations of fullerene-like SiCs: DFT studies, Physics Letters A380 (2016), 2160–2166.
12.
AriaeiS., FallahpourF., BasiriH. and MoradiR., A DFT study of H2 molecule adsorption at the fullerene-like boron carbide nanocage, Advanced Journal of Science and Engineering2 (2021), 18–22.
13.
MirzaeiM., KarimiE. and YousefiM., BN nanoflake for hazardous SO2 gas capturing: DFT study, Biointerface Research in Applied Chemistry12 (2022), 359–365.
14.
SaediL., JavanshirZ., KhanahmadzadehS., MaskanatiM. and NouralieiM., Determination of H2S, COS, CS2 and SO2 by an aluminium nitride nanocluster: DFT studies, Molecular Physics118 (2020), e1658909.
15.
HarismahK., MirzaeiM., SahebiH., GülserenO. and RadA.S., Chemically uracil–functionalized carbon and silicon carbide nanotubes: computational studies, Materials Chemistry and Physics205 (2018), 164–170.
16.
PhamH.Q., HuynhT.T. and BachL.G., Synthesis and characterization the multifunctional nanostructures TixW1-xO2 (x=0.5; 0.6; 0.7; 0.8) supports as robust non-carbon support for Pt nanoparticles for direct ethanol fuel cells, International Journal of Hydrogen Energy46 (2021), 24877–24890.
17.
FaramarziR., FalahatiM. and MirzaeiM., Interactions of fluorouracil by CNT and BNNT: DFT analyses, Advanced Journal of Science and Engineering1 (2020), 62–66.
18.
SamadS., LohK.S., WongW.Y., LeeT.K., SunarsoJ., ChongS.T. and DaudW.R., Carbon and non-carbon support materials for platinum-based catalysts in fuel cells, International Journal of Hydrogen Energy43 (2018), 7823–7854.
19.
RadA.S., MirabiA., PeyraviM. and MirzaeiM., Nickel-decorated B12P12 nanoclusters as a strong adsorbent for SO2 adsorption: Quantum chemical calculations, Canadian Journal of Physics95 (2017), 958–962.
20.
IranimaneshA., YousefiM. and MirzaeiM., DFT approach on SiC nanotube for NO2 gas pollutant removal, Lab-in-Silico2 (2021), 38–43.
21.
RadA.S., AghaeiS.M., PazokiH., BinaeianE. and MirzaeiM., Surface interaction of H2O and H2S onto Ca12O12 nanocluster: quantum-chemical analyses, Surface and Interface Analysis50 (2018), 411–419.
22.
MirzaeiM., Calculation of chemical shielding in C-doped zigzag BN nanotubes, Monatshefte für Chemie-Chemical Monthly140 (2009), 1275.
23.
BodaghiA., MirzaeiM., SeifA. and GiahiM., A computational NMR study on zigzag aluminum nitride nanotubes, Physica E: Low-dimensional Systems and Nanostructures41 (2008), 209–212.
24.
SonN.T., AndersonC.P., BourassaA., MiaoK.C., BabinC., WidmannM., NiethammerM., Ul HassanJ., MoriokaN., IvanovI.G. and KaiserF., Developing silicon carbide for quantum spintronics, Applied Physics Letters116 (2020), 190501.
25.
OzkendirO.M., CengizE., MirzaeiM., KarahanI.H., ÖzdemirR. and KlysubunW., Electronic structure study of the bimetallic Cu1-xZnx alloy thin films, Materials Technology33 (2018), 193–197.
26.
RostamiZ., MaskanatiM., KhanahmadzadehS., DodangiM. and NouralieiM., Interaction of nitrotyrosine with aluminum nitride nanostructures: a density functional approach, Physica E: Low-dimensional Systems and Nanostructures116 (2020), 113735.
27.
FallahpourF., NouralieiM. and GorganiS.S., Theoretical evaluation of a double–functional heterogeneous nano-sensor, Applied Surface Science366 (2016), 545–551.
28.
GaoS., KhanA., NazariM., MirzaeiH., LupA.N., BaeiM.T., ChandiramouliR., SoltaniA., SalehiA., JavanM. and JokarM.H., Molecular Modeling and Simulation of Glycine functionalized B12N12 and B16N16 nanoclusters as potential inhibitors of proinflammatory cytokines, Journal of Molecular Liquids17 (2021), 117494.
29.
ZhaoC., WanQ., DaiJ., ZhangJ., WuF., WangS., LongH., ChenJ., ChenC. and ChenC., Diluted magnetic characteristics of Ni-doped AlN films via ion implantation, Frontiers of Optoelectronics10 (2017), 363–369.
30.
RazaviR., Investigation of Potential of Si76, C32, B16N16, Al38P38 as Anodes in Metal-Ion Batteries, Silicon (2021), 1–6.
31.
FowlerB.A. and WeissbergJ.B., Arsine poisoning, New England Journal of Medicine291 (1974), 1171–1174.
32.
DuffyR., ThomasK., GalluccioE., MirabelliG., SultanM., KennedyN., PetkovN., MaxwellG., HydesA., O’ConnellD. and LyonsC., AsH3 gas-phase ex situ doping 3D silicon structures, Journal of Applied Physics124 (2018), 045703.
33.
FurueR., KovekeE.P., SugimotoS., ShudoY., HayamiS., OhiraS.I. and TodaK., Arsine gas sensor based on gold-modified reduced graphene oxide, Sensors and Actuators B: Chemical240 (2017), 657–663.
34.
ArastehJ. and NasehM., DFT study of arsine (AsH 3) gas adsorption on pristine, Stone-Wales-defected, and Fe-doped single-walled carbon nanotubes, Structural Chemistry30 (2019), 97–105.
35.
SardarzadehS., KaramdelJ. and NayebiP., Adsorption of SO2, H2S, NH3, PH3, and AsH3 gas molecules on pristine armchair phosphorene nanoribbon: a first-principles study, Physica Status Solidi (b)257 (2020), 2000120.
36.
MaS., WangY., MaY., AnY. and JiaoZ., Ab initio prediction and characterization of Hf2CO2 monolayer as a promising adsorbent to capture toxic AsH3 gas, Applied Surface Science535 (2021), 147660.
37.
ZhangT., WangZ., XiangH., XuX., ZouJ. and LuC., Biocompatible superparamagnetic europium-doped iron oxide nanoparticle clusters as multifunctional nanoprobes for multimodal in vivo imaging, ACS Applied Materials & Interfaces13 (2021), 33850–33861.
38.
LiX.Y., SongY., ZhangC.X., ZhaoC.X. and HeC., Inverse CO2/C2H2 separation in a pillared-layer framework featuring a chlorine-modified channel by quadrupole-moment sieving, Separation and Purification Technology279 (2021), 119608.
39.
LiuH., LiX., MaZ., SunM., LiM., ZhangZ., ZhangL., TangZ., YaoY., HuangB. and GuoS., Atomically Dispersed Cu Catalyst for Efficient Chemoselective Hydrogenation Reaction, Nano Letters21 (2021), 10284–10291.
40.
ChenR., ChengY., WangP., WangY., WangQ., YangZ., TangC., XiangS., LuoS., HuangS. and SuC., Facile synthesis of a sandwiched Ti3C2Tx MXene/nZVI/fungal hypha nanofiber hybrid membrane for enhanced removal of Be (II) from Be (NH2) 2 complexing solutions, Chemical Engineering Journal421 (2021), 129682.
41.
ZhuH., AnY., ShiM., LiZ., ChenN., YangC. and XiaoP., Porous N-doped carbon/MnO2 nanoneedles for high performance ionic liquid-based supercapacitors, Materials Letters296 (2021), 129837.
42.
DengW., XuK., XiongZ., ChaiwatW., WangX., SuS., HuS., QiuJ., WangY. and XiangJ., Evolution of aromatic structures during the low-temperature electrochemical upgrading of bio-oil, Energy & Fuels33 (2019), 11292–11301.
43.
ZhangX., TangY., ZhangF. and LeeC.S., A novel aluminum–graphite dual-ion battery, Advanced Energy Materials6 (2016), 1502588.
44.
TongX., ZhangF., JiB., ShengM. and TangY., Carbon-coated porous aluminum foil anode for high-rate, long-term cycling stability, and high energy density dual-ion batteries, Advanced Materials28 (2016), 9979–85.
45.
WangM., JiangC., ZhangS., SongX., TangY. and ChengH.M., Reversible calcium alloying enables a practical room-temperature rechargeable calcium-ion battery with a high discharge voltage, Nature Chemistry10 (2018), 667–672.
46.
LongX., JiaQ., ShenZ., LiuM. and GuanC., Strain rate shift for constitutive behaviour of sintered silver nanoparticles under nanoindentation, Mechanics of Materials158 (2021), 103881.
47.
ZhangR., ZhangW., ShiM., LiH., MaL. and NiuH., Morphology controllable synthesis of heteroatoms-doped carbon materials for high-performance flexible supercapacitor, Dyes and Pigments (2021), 109968.
48.
SunR., HeC., FuL., HuoJ., ZhaoC., LiX., SongY. and WangS., Defect engineering for high-selection-performance of NO reduction to NH3 over CeO2 (111) surface: a DFT study, Chinese Chemical Letters 2021; in press.
49.
HuoJ., FuL., ZhaoC. and HeC., Hydrogen generation of ammonia borane hydrolysis catalyzed by Fe22@ Co58 core-shell structure, Chinese Chemical Letters32 (2021), 2269–2273.
50.
YanW., LiangK., ChiZ., LiuT., CaoM., FanS., XuT., LiuT. and SuJ., Litchi-like structured MnCo2S4@ C as a high capacity and long-cycling time anode for lithium-ion batteries, Electrochimica Acta376 (2021), 138035.
51.
Gao51.M., LiuB., ZhangX., ZhangY., LiX. and HanG., Ultrathin MoS2 nanosheets anchored on carbon nanofibers as free-standing flexible anode with stable lithium storage performance, Journal of Alloys and Compounds894 (2022), 162550.
52.
NemukhinA.V., GrigorenkoB.L. and GranovskyA.A., Molecular modeling by using the PC GAMESS program: From diatomic molecules to enzymes, Moscow University Chemistry Bulletin45 (2004), 75.
53.
LuT. and ChenF., Multiwfn: a multifunctional wavefunction analyzer, Journal of Computational Chemistry33 (2012), 580–92.
54.
ZandiH. and HarismahK., Computer-based tools for structural characterizations and activity specifications of natural products: a quick review, Lab-in-Silico2 (2021), 50–54.
55.
MirzaeiM., GülserenO. and HadipourN., DFT explorations of quadrupole coupling constants for planar 5-fluorouracil pairs, Computational and Theoretical Chemistry1090 (2016), 67–73.
56.
GilaniA.G., TaghvaeiV., RufchahiE.M. and MirzaeiM., Photo-physical and structural studies of some synthesized arylazoquinoline dyes, Spectrochimica Acta Part A: Molecular and Biomolecular Spectroscopy185 (2017), 111–124.
