Detection of cyanogen (NCCN) on Ga-, In-, and Tl-doped aluminium nitride (AlN) nanotube: insights from quantum chemical calculations
Bibliographic record
Abstract
No abstract is available for this record. The assistant can identify its topic from the title, but cannot infer the study’s results.
Source: Not provided · Quality: missing
Research context
OpenAlex topics: Boron and Carbon Nanomaterials Research · Gas Sensing Nanomaterials and Sensors · Luminescence and Fluorescent Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (76)
Show source-provided references
1. Solimannejad M, Kamalinahad S, Shakerzadeh E (2016) Selective detection of toxic cyanogen gas in the presence of O2, and H2O molecules using a AlN nanocluster. Phys Lett A 380(36):2854–286010.1016/j.physleta.2016.06.050 ↗
2. Purohit LP, Kumar S (2021) Cyanogen: risk assessment, environmental, and health hazard. In Hazardous Gases (pp. 115–125). Academic Press10.1016/B978-0-323-89857-7.00029-3 ↗
3. Li X, Wu J, Xia J, Yuan L, Yang YANG (2021) Determination of cyanogen chloride in organic and water matrices by gas chromatography-mass spectrometry based on thiol derivatization. Se pu= 39(8):913–92010.3724/SP.J.1123.2020.12004 ↗
4. De Araújo RMS, da Silva Ferreira R, Napoleão TH, das Graças Carneiro-da-Cunha M, Coelho LCBB, dos Santos Correia MT ... Paiva PMG (2012) Crataeva tapia bark lectin is an affinity adsorbent and insecticidal agent. Plant Scie 183, 20-26.10.1016/j.plantsci.2011.10.018 ↗
5. Rahimi R, Solimannejad M (2021) Gas-sensing performance of BC 3 nanotubes for detecting poisonous cyanogen gas: a periodic DFT approach. New J Chem 45(26):11574–1158410.1039/D1NJ01977E ↗
6. Beuhler MC (2021) Treatment and evaluation of specific toxins. Emergency Medical Services: Clinical Practice and Systems Oversight 1:383–39010.1002/9781119756279.ch47 ↗
7. Doblinger S, Lee J, Gurnah Z, Silvester DS (2020) Detection of sulfur dioxide at low parts-per-million concentrations using low-cost planar electrodes with ionic liquid electrolytes. Anal Chim Acta 1124:156–16510.1016/j.aca.2020.05.037 ↗
8. Puzzarini C, Spada L, Alessandrini S, Barone V (2020) The challenge of non-covalent interactions: theory meets experiment for reconciling accuracy and interpretation. J Phys: Condens Matter 32(34):343002
9. Solimannejad M, Kamalinahad S, Shakerzadeh E (2016) Sensing performance of Sc-doped B12N12 nanocage for detecting toxic cyanogen gas: a computational study. Phys Chem Res 4(3):315–332
10. Saleh TA (2020) Nanomaterials: classification, properties, and environmental toxicities. Environ Technol Innov 20:10106710.1016/j.eti.2020.101067 ↗
11. Noei M, Soleymanabadi H, Peyghan AA (2017) Aluminum nitride nanotubes. Chem Pap 71(5):881–89310.1007/s11696-016-0015-5 ↗
12. Wang Z, Wang G, Liu X, Wang S, Wang T, Zhang S, ... Zhang L (2021) Two-dimensional wide band-gap nitride semiconductor GaN and AlN materials: properties, fabrication and applications. J Mat Chem C 9(48):17201–1723210.1039/D1TC04022G ↗
13. Kilic ME, Lee KR (2021) Auxetic, flexible, and strain-tunable two-dimensional th-AlN for photocatalytic visible light water splitting with anisotropic high carrier mobility. J Mater Chem C 9(14):4971–497710.1039/D1TC00467K ↗
14. Nazir MT, Phung BT, Hoffman M, Yu S, Li S (2017) Micro-AlN/nano-SiO2 co-filled silicone rubber composites with high thermal stability and excellent dielectric properties. Mater Lett 209:421–42410.1016/j.matlet.2017.08.077 ↗
15. Mohammadi R, Hosseinian A, Khosroshahi ES, Edjlali L, Vessally E (2018) DFT study on the adsorption behavior and electronic response of AlN nanotube and nanocage toward toxic halothane gas. Physica E 98:53–5910.1016/j.physe.2017.12.019 ↗
16. Hosseinian A, Vessally E, Bekhradnia A, Nejati K, Rahimpour G (2017) Benzoylethanamine drug interaction with the AlN nanosheet, nanotube and nanocage: density functional theory studies. Thin Solid Films 640:93–9810.1016/j.tsf.2017.08.049 ↗
17. Mehboob MY, Hussain F, Hussain R, Ali S, Irshad Z, Adnan M, Ayub K (2021) Designing of inorganic Al12N12 nanocluster with Fe Co, Ni, Cu and Zn metals for efficient hydrogen storage materials. J Comput Biophys Chem 20(04):359–37510.1142/S2737416521500186 ↗
18. Nayini MMR, Sayadian H, Razavipour N, Rezazade M (2020) Chemical-sensing of amphetamine drug by inorganic AlN nano-cage: a DFT/TDDFT study. Inorg Chem Commun 121:10823710.1016/j.inoche.2020.108237 ↗
19. Beheshtian J, Baei MT, Bagheri Z, Peyghan AA (2012) AlN nanotube as a potential electronic sensor for nitrogen dioxide. Microelectron J 43(7):452–45510.1016/j.mejo.2012.04.002 ↗
20. Tang YB, Cong HT, Cheng HM (2007) Synthesis and properties of one-dimensional aluminum nitride nanostructures. NANO 2(06):307–33110.1142/S1793292007000763 ↗
21. Rounaghi SA, Eshghi H, Scudino S, Esmaeili E, Kiani-Rashid AR, Eckert J (2019) Mechanochemical reaction of Al and melamine: a potential approach towards the in situ synthesis of aluminum nitride–carbon nanotube nanocomposites. Phys Chem Chem Phys 21(39):22121–2213110.1039/C9CP04577E ↗
22. Lau DS, Ji XH (2012) Synthesis and properties of aluminum nitride nanostructures. Semiconductor Nanostructures for Optoelectronic Devices: Processing, Characterization and Applications, 103–13610.1007/978-3-642-22480-5_4 ↗
23. Heyd J, Scuseria GE (2004) Efficient hybrid density functional calculations in solids: assessment of the Heyd–Scuseria–Ernzerhof screened Coulomb hybrid functional. J Chem Phys 121(3):1187–119210.1063/1.1760074 ↗
24. Frisch A (2009) gaussian 09W Reference. Wallingford, USA, p 25
25. Aa SA, Om RM, Cc CC, Me CR (2022) A computational study of the dissociation of CaS nanoclusters in the extracellular fluid of cancer cel. The FASEB J 36. https://doi.org/10.1096/fasebj.2022.36.S1.R471610.1096/fasebj.2022.36.S1.R4716 ↗
26. Abraham BM (2021) Adsorption behavior of explosive molecules on g-C3N4 nanostructure: a novel approach for sensing energetic materials. J Phys Chem Solids 149:10977710.1016/j.jpcs.2020.109777 ↗
27. Tirado-Rives J, Jorgensen WL (2019) QM/MM calculations for the Cl–+ CH3Cl SN2 reaction in water using CM5 charges and density functional theory. J Phys Chem A 123(27):5713–571710.1021/acs.jpca.9b04121 ↗
28. Yang J, Tan LZ, Rappe AM (2018) Hybrid functional pseudopotentials. Physic Rev B 97(8):08513010.1103/PhysRevB.97.085130 ↗
29. Lee JC, Chai JD, Lin ST (2015) Assessment of density functional methods for exciton binding energies and related optoelectronic properties. RSC Adv 5(123):101370–10137610.1039/C5RA20085G ↗
30. Matta CF, Boyd RJ (2007) An introduction to the quantum theory of atoms in molecules. The quantum theory of atoms in molecules: from solid state to DNA and drug design. https://doi.org/10.1002/978352761070910.1002/9783527610709 ↗
31. Nasertayoob P, Shahbazian S (2008) Revisiting the foundations of quantum theory of atoms in molecules (QTAIM): the variational procedure and the zero-flux conditions. Int J Quantum Chem 108(9):1477–148410.1002/qua.21665 ↗
32. Thorley KJ, McCulloch I (2018) Why are S-F and S–O non-covalent interactions stabilising? J Mater Chem C 6(45):12413–1242110.1039/C8TC04252G ↗
33. Shen L, Li Z, Wu X, Zhou W, Yang J, Song Y (2020) Ultrafast broadband nonlinear optical properties and excited-state dynamics of two bis-chalcone derivatives. RSC Adv 10(26):15199–1520510.1039/D0RA01592J ↗
34. Zhang H, Shi M, Ma J, Xia M, Wang F, Liao C (2021) The interaction and mechanism between threonine-montmorillonite composite and Pb2+ or Cu2+: experimental study and theory calculation. J Mol Liq 326:11524310.1016/j.molliq.2020.115243 ↗
35. Mackoy T, Kale B, Papka ME, Wheeler RA (2021) viewSq, a Visual Molecular Dynamics (VMD) module for calculating, analyzing, and visualizing X-ray and neutron structure factors from atomistic simulations. Comput Phys Commun 264:10788110.1016/j.cpc.2021.107881 ↗
36. Wang Y, Kiziltas A, Blanchard P, Walsh TR (2022) ContactAngleCalculator: an automated, parametrized, and flexible code for contact angle estimation in visual molecular dynamics. J Chem Inf Model. https://doi.org/10.1021/acs.jcim.2c0040810.1021/acs.jcim.2c00408 ↗
37. Lakshminarayanan S, Jeyasingh V, Murugesan K, Selvapalam N, Dass G (2021) Molecular electrostatic potential (MEP) surface analysis of chemo sensors: an extra supporting hand for strength, selectivity & non-traditional interactions. J Photochem Photobiol 6:10002210.1016/j.jpap.2021.100022 ↗
38. Alabov B, Nikolova V, Ilieva S (2013) Does the molecular electrostatic potential reflect the effects of substituents in aromatic systems? Chem-A Eur J 19(16):5149–515510.1002/chem.201204092 ↗
39. Belardinelli RE, Pereyra VD (2007) Fast algorithm to calculate density of states. Phys Rev E 75(4):04670110.1103/PhysRevE.75.046701 ↗
40. Hoseininezhad-Namin MS, Rahimpour E, Ozkan SA, Pargolghasemi P, Jouyban A (2022) Sensing of carbamazepine by AlN and BN nanoclusters in gas and solvent phases: DFT and TD-DFT calculation. J Mol Liq 353:11875010.1016/j.molliq.2022.118750 ↗
41. Akça A, Karaman O, Karaman C (2021) Mechanistic insights into catalytic reduction of N2O by CO over Cu-embedded graphene: a density functional theory perspective. ECS J Solid State Sci Technol 10(4):04100310.1149/2162-8777/abf481 ↗
42. Benjamin I, Udoikono AD, Louis H, Agwamba EC, Unimuke TO, Owen AE, Adeyinka AS (2022) Antimalarial potential of naphthalene-sulfonic acid derivatives: molecular electronic properties, vibrational assignments, and in-silico molecular docking studies. J Mol Struct 133298. https://doi.org/10.1016/j.molstruc.2022.13329810.1016/j.molstruc.2022.133298 ↗
43. Agwamba EC, Udoikono AD, Louis H, Udoh EU, Benjamin I, Igbalagh AT, ... Ushaka UB (2022) Synthesis, characterization, DFT studies, and molecular modeling of azo dye derivatives as potential candidate for trypanosomiasis treatment. Chem Phy Impact 4:10007610.1016/j.chphi.2022.100076 ↗
44. Zhao W, Suo H, Wang S, Ma L, WangWang... LQZ, Zhang (2022) Mg gas infiltration for the fabrication of MgB2 pellets using nanosized and microsized B powders. J Eur Ceram Soc. https://doi.org/10.1016/j.jeurceramsoc.2022.08.02910.1016/j.jeurceramsoc.2022.08.029 ↗
45. Eno EA, Mbonu JI, Louis H, Patrick-Inezi FS, Gber TE, Unimuke TO, ... Offiong OE (2022) Antimicrobial activities of 1-phenyl-3-methyl-4-trichloroacetyl-pyrazolone: Experimental, DFT studies, and molecular docking investigation. J Ind Chem Soc 99(7):10052410.1016/j.jics.2022.100524 ↗
46. Wang K, Zhu J, Wang H, Yang K, Zhu Y, Qing Y, J, He (2022) Air plasma-sprayed high-entropy (Y0.2Yb0.2Lu0.2Eu0.2Er0.2)3Al5O12 coating with high thermal protection performance. J Adv Ceram 11(10):1571–1582. https://doi.org/10.1007/s40145-022-0630-210.1007/s40145-022-0630-2 ↗
47. Yang S, Zhang Y, Sha Z, Huang Z, Wang H, F, Wang, Li (2022) Deterministic manipulation of heat flow via three-dimensional-printed thermal meta-materials for multiple protection of critical components. ACS Appl Mater Interfaces 14(34):39354–39363. https://doi.org/10.1021/acsami.2c0960210.1021/acsami.2c09602 ↗
48. Akpe MA, Okon GA, Louis H, Benjamin I, Akem MU, Brown OI, Adeyinka AS (2023) Metals (Ga, In) decorated fullerenes as nanosensors for the adsorption of 2, 2-dichlorovinyldimethylphosphate agrochemical based pollutant. Sci Rep 13(1):1047010.1038/s41598-023-37650-8 ↗
49. Washiyama S, Reddy P, Sarkar B, Breckenridge MH, Guo Q, Bagheri P, Collazo R (2020) The role of chemical potential in compensation control in Si: AlGaN. J Appl Phys 127(10):10570210.1063/1.5132953 ↗
50. Veved A, Ejuh GW, Djongyang N (2021) Study of the chemical softness, chemical hardness, chemical stability and interaction energy of the piezoelectric composite: $$\left ({-{\text CH} _ {2}-{\text CF} _ {2}-}\right) _ {3}/{\text nHfO} _ 2 $$-CH 2-CF 2–3/nHfO 2. Polym Bull 78(9):4977–498610.1007/s00289-020-03346-6 ↗
51. Jiang M, Wang C, Zhang X, Cai C, Ma Z, Chen J ... Chen D (2021) A cellular nitric oxide sensor based on porous hollow fiber with flow-through configuration. Biosensors and Bioelectronics, 191, 113442. https://doi.org/10.1016/j.bios.2021.11344210.1016/j.bios.2021.113442 ↗
52. Li H, Wu Y, Xu Z, Wang Y (2023) In situ anchoring Cu nanoclusters on Cu-MOF: a new strategy for a combination of catalysis and fluorescence toward the detection of H2O2 and 2,4-DNP. Chem Eng J. https://doi.org/10.1016/j.cej.2023.14750810.1016/j.cej.2023.147508 ↗
53. Tang T, Zhou M, Lv J, Cheng H, Wang H, Qin D ... Liu X (2022) Sensitive and selective electrochemical determination of uric acid in urine based on ultrasmall iron oxide nanoparticles decorated urchin-like nitrogen-doped carbon. Colloids Surf B: Biointerfaces, 216, 112538. https://doi.org/10.1016/j.colsurfb.2022.11253810.1016/j.colsurfb.2022.112538 ↗
54. Li H, Wang Y, Jiang F, Li M, Xu Z (2023) A dual-function [Ru(bpy)3]2+ encapsulated metal organic framework for ratiometric Al3+ detection and anticounterfeiting application. Dalton Trans 52(12):3846–3854. https://doi.org/10.1039/D2DT03388G10.1039/D2DT03388G ↗
55. Kuang W, Wang H, Li X, Zhang J, Zhou, Q ... Zhao Y (2018) Application of the thermodynamic extremal principle to diffusion-controlled phase transformations in Fe-C-X alloys: modeling and applications. Acta Mater 159:16–30. https://doi.org/10.1016/j.actamat.2018.08.00810.1016/j.actamat.2018.08.008 ↗
56. Kong L, Liu Y, Dong L, Zhang L, Qiao L, Wang, W ... You, H (2020) Enhanced red luminescence in CaAl12O19:Mn4+via doping Ga3+ for plant growth lighting. Dalton Trans 49(6):1947–1954. https://doi.org/10.1039/C9DT04086B10.1039/C9DT04086B ↗
57. Miar M, Shiroudi A, Pourshamsian K, Oliaey AR, Hatamjafari F (2021) Theoretical investigations on the HOMO–LUMO gap and global reactivity descriptor studies, natural bond orbital, and nucleus-independent chemical shifts analyses of 3-phenylbenzo [d] thiazole-2 (3 H)-imine and its para-substituted derivatives: Solvent and substituent effects. J Chem Res 45(1–2):147–15810.1177/1747519820932091 ↗
58. Gber TE, Etinwa B, Benjamin I, Ekereke E, Offiong OE, Adeyinka AS, Louis H (2023) Functionalized boron doped graphene (BGP) as smart nanocarrier for delivery of hydroxyurea (HU) drug. Chem Phys Impact 7:100291
59. Gber TE, Louis H, Ngana OC, Amodu IO, Ekereke EE, Benjamin I, Adeyinka A (2023) Yttrium-and zirconium-decorated Mg 12 O 12–X (X= Y, Zr) nanoclusters as sensors for diazomethane (CH 2 N 2) gas. RSC adv 13(36):25391–2540710.1039/D3RA02939E ↗
60. Louis H, Mbim EN, Okon GA, Edet UO, Benjamin I, Ejiofor EU, Manicum ALE (2023) Systematic exo-endo encapsulation of hydroxyurea (HU) by Cu, Ag, and Au-doped gallium nitride nanotubes (GaNNT) for smart therapeutic delivery. Comput Biol Med 161:10693410.1016/j.compbiomed.2023.106934 ↗
61. Zafar F, Mehboob MY, Hussain R, Hussain A, Hassan T, Rashid M, Shahi MN (2021) End-capped engineering of truxene core based acceptor materials for high performance organic solar cells: theoretical understanding and prediction. Opt Quant Electron 53(2):1–2410.1007/s11082-021-02747-9 ↗
62. Nemati-Kande E, Abbasi M, Mohammadi MD (2020) DFT studies on the interactions of pristine, Al and Ga-doped boron nitride nanosheets with CH3X (X= F, Cl and Br). J Mol Struct 1199:12696210.1016/j.molstruc.2019.126962 ↗
63. Doust Mohammadi M, Abdullah HY (2021) The adsorption of bromochlorodifluoromethane on pristine and Ge-doped silicon carbide nanotube: a PBC-DFT, NBO, and QTAIM study. Struct Chem 32(1):481–49410.1007/s11224-020-01646-1 ↗
64. Hayatu US (2021) Methane adsorption on hybrid and non hybrid activated carbon synthesized from coconut shells and poly ether ether ketone. In the name of Allah, the most gracious, the most merciful. J Chem Phy Impact 8:10012410.5455/jeas.2021050101 ↗
65. Wang Z, Zhang Y, Chen S, Fu Y, Li X, Pei J (2021) Molecular simulation of adsorption and diffusion of CH4 and H2O in flexible metal-organic framework ZIF-8. Fuel 286:11934210.1016/j.fuel.2020.119342 ↗
66. Benjamin I, Louis H, Okon GA, Qader SW, Afahanam LE, Fidelis CF, Manicum ALE (2023) Transition metal-decorated B12N12–X (X= Au, Cu, Ni, Os, Pt, and Zn) nanoclusters as biosensors for carboplatin. ACS omega 8(11):10006–1002110.1021/acsomega.2c07250 ↗
67. Mohammadi MD, Abdullah HY, Biskos G, Bhowmick S (2021) Effect of Al-and Ga-doping on the adsorption of H $ _ 2 $ SiCl $ _ 2 $ onto the outer surface of boron nitride nanotube: a DFT study. C R Chim 24(2):291–30410.5802/crchim.87 ↗
68. Elgengehi SM, El-Taher S, Ibrahim MA, Desmarais JK, El-Kelany KE (2020) Graphene and graphene oxide as adsorbents for cadmium and lead heavy metals: a theoretical investigation. Appl Surf Sci 507:14503810.1016/j.apsusc.2019.145038 ↗
69. Jalali Sarvestani MR, Gholizadeh Arashti M, Mohasseb B (2020) Quetiapine adsorption on the surface of boron nitride nanocage (B12N12): a computational study. International Journal of New Chemistry 7(2):87–100
70. Kleinhans G, Chan AKW, Leung MY, Liles DC, Fernandes MA, Yam VWW ... Bezuidenhout DI (2020) Synthesis and photophysical properties of T‐shaped coinage‐metal complexes. Chemi–A Eur J 26(31):6993–699810.1002/chem.202000726 ↗
71. Arriaga JAJ (2023) On the nature of quantum-chemical entities: the case of electron density. Found Chem 25(1):127–13910.1007/s10698-022-09431-0 ↗
72. Louis H, Ita BI, Nzeata NI (2019) Approximate solution of the Schrödinger equation with Manning-Rosen plus Hellmann potential and its thermodynamic properties using the proper quantization rule. Eur Phys J Plus 134(7):31510.1140/epjp/i2019-12835-3 ↗
73. Passarelli JV, Mauck CM, Winslow SW, Perkinson CF, Bard JC, Sai H, Stupp SI (2020) Tunable exciton binding energy in 2D hybrid layered perovskites through donor–acceptor interactions within the organic layer. Nat chem 12(8):672–68210.1038/s41557-020-0488-2 ↗
74. Su Z, Zhang R, Yan XY, Guo QY, Huang J, Shan W, Cheng SZ (2020) The role of architectural engineering in macromolecular self-assemblies via non-covalent interactions: a molecular LEGO approach. Prog Polym Sci 103:10123010.1016/j.progpolymsci.2020.101230 ↗
75. Nwagu AD, Louis H, Edet HO, Benjamin I, Osabor VN, Adeyinka AS (2023) Computational study on nickel doped encapsulated Mg, K, Ca on pristine C24 nanocage for gas sensing applications. Mater Sci Semicond Process 157:10733410.1016/j.mssp.2023.107334 ↗
76. Dube S, Matsinha LC, Makhubela BC, Ambushe AA (2022) Investigating cyanogen rich Manihot esculenta efficacy for Ru phytomining and application in catalytic reactions. RSC Adv 12(2):1165–117610.1039/D1RA06647A ↗