DFT insights into the sensitivity of pure and TM-doped Be12O12 nanocages (TM = Cr and Fe) toward hydrides of group V elements (XH3; X = N, P, and As)

1. Holgate ST (2017) ‘Every breath we take: the lifelong impact of air pollution’ - a call for action. Clin Med 17:8–12. https://doi.org/10.7861/clinmedicine.17-1-810.7861/clinmedicine.17-1-8 ↗

2. Theerthagiri J, Lee SJ, Karuppasamy K, Arulmani S, Veeralakshmi S, Ashokkumar M, Choi MY (2021) Application of advanced materials in sonophotocatalytic processes for the remediation of environmental pollutants. J Hazard Mater 412:125245. https://doi.org/10.1016/j.jhazmat.2021.12524510.1016/j.jhazmat.2021.125245 ↗

3. Zeng G, Guo S, Zhai X (2024) Experimental study on adsorption of SO(2) and NH(3) by activated carbon with monometallic active sites at low concentration under room temperature. ACS Omega 9:5523–5533. https://doi.org/10.1021/acsomega.3c0743010.1021/acsomega.3c07430 ↗

4. Luo HJ, Zhang L, Xu S, Shi MZ, Wu WF, Zhang K (2021) NH3, PH3 and AsH3 adsorption on alkaline earth metal (Be-Sr) doped graphenes: insights from DFT calculations. Appl Surf Sci 537:147542. https://doi.org/10.1016/j.apsusc.2020.14754210.1016/j.apsusc.2020.147542 ↗

5. Timmer B, Olthuis W, Avd Berg (2005) Ammonia sensors and their applications—a review. Sensor. Actuat. B Chem. 107:666–677. https://doi.org/10.1016/j.snb.2004.11.05410.1016/j.snb.2004.11.054 ↗

6. Zahedi E (2012) Effect of tube radius on the exohedral chemical functionalization of boron-nitride zigzag nanotubes with NH3. Physica B: Condensed Matter 407:3841–3848. https://doi.org/10.1016/j.physb.2012.06.00210.1016/j.physb.2012.06.002 ↗

7. Badran HM, Eid KM, Ammar HY (2020) A DFT study on the effect of the external electric field on ammonia interaction with boron nitride nano-cage. J Phys Chem Solids 141:109399. https://doi.org/10.1016/j.jpcs.2020.10939910.1016/j.jpcs.2020.109399 ↗

8. Heidari R, Mohammadi HR, Goudarzi F, Farjadian F (2023) Repurposing of sevelamer as a novel antidote against aluminum phosphide poisoning: an in vivo evaluation. Heliyon 9:e15324. https://doi.org/10.1016/j.heliyon.2023.e1532410.1016/j.heliyon.2023.e15324 ↗

9. Jayachandran MJ, Kala CP, Thiruvadigal DJ (2023) PH3 gas adsorption on S and Mo vacancy MoS2 monolayer: a first principle study. J Nanopart Res 25:209. https://doi.org/10.1007/s11051-023-05855-710.1007/s11051-023-05855-7 ↗

10. Yang X, Li K, Wang C, Wang F, Sun X, Ma Y, Li Y, Shi L, Ning P (2023) Cu/ACF adsorbent modified by non-thermal plasma for simultaneous adsorption-oxidation of H2S and PH3. J Environ Sci 127:641–651. https://doi.org/10.1016/j.jes.2022.06.01110.1016/j.jes.2022.06.011 ↗

11. Kadhim MM, Abdullaha SA, Taban TZ, Alomar TS, Ahmed Al-Masoud N, Hachim SK (2023) The effect of Stone-Wales defect on the sensitivity of a ZnO monolayer in detection of PH3 and AsH3 gases: a DFT study. Appl Phys A 129:159. https://doi.org/10.1007/s00339-023-06405-710.1007/s00339-023-06405-7 ↗

12. Doust Mohammadi M, Abdullah HY, Qadir KW, Suvitha A (2023) Theoretical investigation of intermolecular interactions between CNT, SiCNT and SiCGeNT nanomaterials with vinyl chloride molecule: a DFT, NBO, NCI, and QTAIM study. Diam Relat Mater 131:109602. https://doi.org/10.1016/j.diamond.2022.10960210.1016/j.diamond.2022.109602 ↗

13. Nagarajan V, Nivedhana R, Chandiramouli R (2023) Nucleobases adsorption studies on chair graphane nanosheets – a DFT outlook. Inorg Chem Commun 152:110683. https://doi.org/10.1016/j.inoche.2023.11068310.1016/j.inoche.2023.110683 ↗

14. Timothy RA, Louis H, Adindu EA, Gber TE, Agwamba EC, Offiong OE, Pembere AMS (2023) Elucidation of collagen amino acid interactions with metals (B, Ni) encapsulated graphene/PEDOT material: insight from DFT calculations and MD simulation. J Mol Liq 390:122950. https://doi.org/10.1016/j.molliq.2023.12295010.1016/j.molliq.2023.122950 ↗

15. Han Y, Ni Y, Guo X, Jiao T (2024) Insights into the mechanism of electric field regulating hydrogen adsorption on Li-functionalized N-doped defective graphene: a first-principles perspective. Fuel 357:129655. https://doi.org/10.1016/j.fuel.2023.12965510.1016/j.fuel.2023.129655 ↗

16. Balali E, Davatgaran S, Sheikhi M, Shahab S, Kaviani S (2022) Adsorption of doxepin drug on the surface of B12N12 and Al12N12 nanoclusters: DFT and TD-DFT perspectives. Main Group Chem 21:69–84. https://doi.org/10.3233/mgc-21008310.3233/mgc-210083 ↗

17. Sheikhi M, Azarakhshi F, Tafreshi ES, Kaviani S, Shahab S, Ahmadianarog M (2021) Theoretical study of the resveratrol adsorption on B12N12 and Mg-decoration B12N12 fullerenes. Bull. Korean Chem. Soc. 42:878–888. https://doi.org/10.1002/bkcs.1227710.1002/bkcs.12277 ↗

18. Sharifi S, Sheikhi M, Shahab S, Kaviani S, Kumar R (2022) DFT study on the interaction of lenalidomide anticancer drug on the surface of B12N12 nanocluster. Lett Org Chem 19:583–595. https://doi.org/10.2174/157017861866621102710230510.2174/1570178618666211027102305 ↗

19. Doust Mohammadi M, Abbas F, Louis H, Ikenyirimba OJ, Mathias GE, Shafiq F (2023) Advancing optoelectronic performance of organic solar cells: computational modeling of non-fullerene donor based on end-capped triphenyldiamine (TPDA) molecules. Comput Theor Chem 1226:114201. https://doi.org/10.1016/j.comptc.2023.11420110.1016/j.comptc.2023.114201 ↗

20. Kaviani S, Shahab S, Sheikhi M (2021) Adsorption of alprazolam drug on the B12N12 and Al12N12 nano-cages for biological applications: a DFT study. Phys E Low-Dimens Syst Nanostruct 126:114473. https://doi.org/10.1016/j.physe.2020.11447310.1016/j.physe.2020.114473 ↗

21. Ahsin A, Qamar A, Kaviani S, Shah KH, Tayurskii DA (2025) Unveiling the host-guest interactions: CC2 nanocage as an advanced sensor for detection of nitrogenous bases in DNA. Colloids Surf A Physicochem Eng Asp 709:136112. https://doi.org/10.1016/j.colsurfa.2025.13611210.1016/j.colsurfa.2025.136112 ↗

22. Doust Mohammadi M, Abdullah HY, Louis H, Etim EE, Edet HO (2023) Evaluating the detection potential of C59X fullerenes (X = C, Si, Ge, B, Al, Ga, N, P, and As) for H2SiCl2 molecule. J Mol Liq 387:122621. https://doi.org/10.1016/j.molliq.2023.12262110.1016/j.molliq.2023.122621 ↗

23. Chen Y, Han JT, Yang XN (2023) DFT simulation of structure stability and nitrogen oxide adsorption for nitrogen and oxygen co-modified carbon nanotubes. Surf Interfaces 42:103498. https://doi.org/10.1016/j.surfin.2023.10349810.1016/j.surfin.2023.103498 ↗

24. Kose A, Fellah MF (2023) A DFT study of hydrogen adsorption on Pt modified carbon nanocone structures: effects of modification and inclination of angles. Int J Hydrog Energy 48:23077–23088. https://doi.org/10.1016/j.ijhydene.2023.01.24010.1016/j.ijhydene.2023.01.240 ↗

25. Abbasi A, Abdelrasoul A, Sardroodi JJ (2019) Adsorption of CO and NO molecules on Al, P and Si embedded MoS2 nanosheets investigated by DFT calculations. Adsorption 25:1001–1017. https://doi.org/10.1007/s10450-019-00121-610.1007/s10450-019-00121-6 ↗

26. Allangawi A, Gilani MA, Ayub K, Mahmood T (2023) First row transition metal doped B12P12 and Al12P12 nanocages as excellent single atom catalysts for the hydrogen evolution reaction. Int J Hydrog Energy 48:16663–16677. https://doi.org/10.1016/j.ijhydene.2023.01.15410.1016/j.ijhydene.2023.01.154 ↗

27. Silva ALP, Silva ACA, Navis CN, de Jesus Gomes Varela Júnior J (2021) Theoretical study of putrescine and X12Y12 (X=Al, B and Y=N, P) nanocage interactions. J Nanopart Res 23:108. https://doi.org/10.1007/s11051-021-05211-710.1007/s11051-021-05211-7 ↗

28. Sajjad S, Hashmi MA, Mahmood T, Ayub K (2020) Permeation of second row neutral elements through Al(12)P(12) and B(12)P(12) nanocages; a first-principles study. J Mol Graph Model 101:107748. https://doi.org/10.1016/j.jmgm.2020.10774810.1016/j.jmgm.2020.107748 ↗

29. Wang R, Zhang D, Liu C (2005) Theoretical prediction of a novel inorganic fullerene-like family of silicon–carbon materials. Chem Phys Lett 411:333–338. https://doi.org/10.1016/j.cplett.2005.06.05510.1016/j.cplett.2005.06.055 ↗

30. Ren L, Cheng L, Feng Y, Wang X (2012) Geometric and electronic structures of (BeO)(N) (N = 2–12, 16, 20, and 24): rings, double rings, and cages. J Chem Phys 137:014309. https://doi.org/10.1063/1.473180810.1063/1.4731808 ↗

31. Hasanin THA, Hamad MHA, Moussa NAM, Mahmoud AMM, El-Sayed MY, Rady A-sSM, Ibrahim MAA (2025) Sensitivity of pure and Ni-decorated boron nitride B12N12 nanocages toward CH4, H2S, and N2 biogases: a DFT study. Polyhedron 265:117302. https://doi.org/10.1016/j.poly.2024.11730210.1016/j.poly.2024.117302 ↗

32. Ibrahim MAA, Hamad MHA, Moussa NAM, Abd-Elkader OH, Sayed SRM, Ahmed MN, Awad AM, Shoeib T (2024) Aluminium phosphide (Al12P12) nanocage as a potential sensor for volatile organic compounds: a DFT study. RSC Adv 14:13915–13925. https://doi.org/10.1039/d4ra01828a10.1039/d4ra01828a ↗

33. Yao C, Xiang F, Xu Z (2022) Metal oxide nanocage as drug delivery systems for Favipiravir, as an effective drug for the treatment of COVID-19: a computational study. J Mol Model 28:64. https://doi.org/10.1007/s00894-022-05054-610.1007/s00894-022-05054-6 ↗

34. Mo YM, Li HY, Zhou K, Ma XC, Guo Y, Wang SB, Li LQ (2019) Acetone adsorption to (BeO)12, (MgO)12 and (ZnO)12 nanoparticles and their graphene composites: a density functional theory (DFT) study. Appl Surf Sci 469:962–973. https://doi.org/10.1016/j.apsusc.2018.11.07910.1016/j.apsusc.2018.11.079 ↗

35. Ghorbanzadeh Ahangari M, Hamed Mashhadzadeh A (2020) Density functional theory based molecular dynamics study on hydrogen storage capacity of C24, B12N12, Al12 N12, Be12O12, Mg12O12, and Zn12O12 nanocages. Int J Hydrog Energy 45:6745–6756. https://doi.org/10.1016/j.ijhydene.2019.12.10610.1016/j.ijhydene.2019.12.106 ↗

36. Wu S, Li L, Liang Q, Gao H, Tang T, Tang Y (2024) A DFT study of sulforaphane adsorbed on M12O12(M=Be, Mg and Ca) nanocages. Mater Today Commun 38:107687. https://doi.org/10.1016/j.mtcomm.2023.10768710.1016/j.mtcomm.2023.107687 ↗

37. Rezaei-Sameti M, Abdoli SK (2020) The capability of the pristine and (Sc, Ti) doped Be12O12 nanocluster to detect and adsorb of mercaptopyridine molecule: a first principle study. J Mol Struct 1205:127593. https://doi.org/10.1016/j.molstruc.2019.12759310.1016/j.molstruc.2019.127593 ↗

38. Zabibah RS, Altimari US, Sami MH, Bahir H, Tariq H, Zaboun ART, Alkhathami A, Alsalamy A, Hong X, Ching L (2023) Identification CH3F and CH3Cl molecules by the beryllium oxide nanocluster in presence of environmental gases: electronic study via DFT. Inorg Chem Commun 156:111264. https://doi.org/10.1016/j.inoche.2023.11126410.1016/j.inoche.2023.111264 ↗

39. Sajid H, Siddique SA, Ahmed E, Arshad M, Gilani MA, Rauf A, Imran M, Mahmood T (2022) DFT outcome for comparative analysis of Be12O12, Mg12O12 and Ca12O12 nanocages toward sensing of N2O, NO2, NO, H2S, SO2 and SO3 gases. Comput Theor Chem 1211:113694. https://doi.org/10.1016/j.comptc.2022.11369410.1016/j.comptc.2022.113694 ↗

40. Badran HM, Eid KM, Baskoutas S, Ammar HY (2022) Mg12O12 and Be12O12 nanocages as sorbents and sensors for H2S and SO2 gases: a theoretical approach. Nanomaterials. https://doi.org/10.3390/nano1210175710.3390/nano12101757 ↗

41. Saadh MJ, Mirzaei M, Abdullaev S, Pecho RDC, Harismah K, Salem-Bekhit MM, Akhavan-Sigari R (2023) Assessing BeO, MgO, and CaO nanocages for a facile detection of hazardous phosgene oxime along with DFT calculations. Colloids Surf A Physicochem Eng Asp 679:132526. https://doi.org/10.1016/j.colsurfa.2023.13252610.1016/j.colsurfa.2023.132526 ↗

42. Duraisamy Pd, Prince Makarios Paul S, Gopalan P, Angamuthu A (2022) Feasibility of halide (F−, Cl− and Br−) encapsulated Be12O12 nanocages as potential anode for metal-ion batteries – a DFT-D3 approach. Mater Sci Semicond Process 147:106719. https://doi.org/10.1016/j.mssp.2022.10671910.1016/j.mssp.2022.106719 ↗

43. Ibrahim MAA, Mahmoud AHH, Rady A-sSM, Sidhom PA, Sayed SRM, Yassin MT, Rabee AIM, Shoeib T, Mohamed LA (2024) Beryllium oxide (Be12O12) as a nanocarrier for cisplatin anticancer drug and some of its analogs: a DFT investigation. J Mol Struct 1315:138995. https://doi.org/10.1016/j.molstruc.2024.13899510.1016/j.molstruc.2024.138995 ↗

44. Luo HJ, Xu KX, Gong ZJ, Li N, Zhang K, Wu WF (2021) NH3, PH3, AsH3 adsorption and sensing on rare earth metal doped graphene: DFT insights. Appl Surf Sci 566:150390. https://doi.org/10.1016/j.apsusc.2021.15039010.1016/j.apsusc.2021.150390 ↗

45. Rakrai W, Tabtimsai C, Kaewtong C, Chuekachang S, Keawwangchai S, Keawwangchai T, Wanno B (2023) Hydrogen storage and sensing ability of group 8B transition metal-doped B12N12 nanocages: a DFT investigation. Struct Chem 35:437–453. https://doi.org/10.1007/s11224-023-02190-410.1007/s11224-023-02190-4 ↗

46. Ahmadi A, Beheshtian J, Hadipour NL (2011) Interaction of NH 3 with aluminum nitride nanotube: electrostatic vs. covalent. Phys E Low-Dimens Syst Nanostructures 43:1717–1719. https://doi.org/10.1016/j.physe.2011.05.02910.1016/j.physe.2011.05.029 ↗

47. Ranea VA, Quiña PLD, Yalet NM (2019) General adsorption model for H2S, H2Se, H2Te, NH3, PH3, AsH3 and SbH3 on the V2O5(0 0 1) surface including the van der Waals interaction. Chem Phys Lett 720:58–63. https://doi.org/10.1016/j.cplett.2019.02.01310.1016/j.cplett.2019.02.013 ↗

48. Agwamba EC, Louis H, Olagoke PO, Gber TE, Okon GA, Fidelis CF, Adeyinka AS (2023) Modeling of magnesium-decorated graphene quantum dot nanostructure for trapping AsH(3), PH(3) and NH(3) gases. RSC Adv 13:13624–13641. https://doi.org/10.1039/d3ra01279d10.1039/d3ra01279d ↗

49. Sardarzadeh S, Karamdel J, Nayebi P (2020) Adsorption of SO2, H2S, NH3, PH3, and AsH3 gas molecules on pristine armchair phosphorene nanoribbon: a first-principles study. Phys Status Solidi B Basic Res 257:2000120. https://doi.org/10.1002/pssb.20200012010.1002/pssb.202000120 ↗

50. Buasaeng P, Rakrai W, Wanno B, Tabtimsai C (2017) DFT investigation of NH3, PH3, and AsH3 adsorptions on Sc-, Ti-, V-, and Cr-doped single-walled carbon nanotubes. Appl Surf Sci 400:506–514. https://doi.org/10.1016/j.apsusc.2016.12.21510.1016/j.apsusc.2016.12.215 ↗

51. Zhao Y, Truhlar DG (2008) The M06 suite of density functionals for main group thermochemistry, thermochemical kinetics, noncovalent interactions, excited states, and transition elements: two new functionals and systematic testing of four M06-class functionals and 12 other functionals. Theor Chem Acc 120:215–241. https://doi.org/10.1007/s00214-007-0310-x10.1007/s00214-007-0310-x ↗

52. Zhao Y, Truhlar DG (2008) Exploring the limit of accuracy of the global hybrid meta density functional for main-group thermochemistry, kinetics, and noncovalent interactions. J Chem Theory Comput 4:1849–1868. https://doi.org/10.1021/ct800246v10.1021/ct800246v ↗

53. Krishnan R, Binkley JS, Seeger R, Pople JA (1980) Self-consistent molecular orbital methods. XX. A basis set for correlated wave functions. J Chem Phys 72:650–654. https://doi.org/10.1063/1.43895510.1063/1.438955 ↗

54. Wadt WR, Hay PJ (1985) Ab initio effective core potentials for molecular calculations. Potentials for main group elements Na to Bi. J Chem Phys 82:284–298. https://doi.org/10.1063/1.44880010.1063/1.448800 ↗

55. Hay PJ, Wadt WR (1985) Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals. J Chem Phys 82:299–310. https://doi.org/10.1063/1.44897510.1063/1.448975 ↗

56. Ibrahim MAA (2012) Molecular mechanical perspective on halogen bonding. J Mol Model 18:4625–4638. https://doi.org/10.1007/s00894-012-1454-810.1007/s00894-012-1454-8 ↗

57. Weiner PK, Langridge R, Blaney JM, Schaefer R, Kollman PA (1982) Electrostatic potential molecular surfaces. Proc Natl Acad Sci U S A 79:3754–3758. https://doi.org/10.1073/pnas.79.12.375410.1073/pnas.79.12.3754 ↗

58. Boys SF, Bernardi F (1970) The calculation of small molecular interactions by the differences of separate total energies. Some procedures with reduced errors. Mol Phys 19:553–566. https://doi.org/10.1080/0026897700010156110.1080/00268977000101561 ↗

59. Hohenstein EG, Sherrill CD (2010) Density fitting and cholesky decomposition approximations in symmetry-adapted perturbation theory: implementation and application to probe the nature of π-π interactions in linear acenes. J Chem Phys 132:184111. https://doi.org/10.1063/1.342631610.1063/1.3426316 ↗

60. Hohenstein EG, Parrish RM, Sherrill CD, Turney JM, Schaefer HF 3rd (2011) Large-scale symmetry-adapted perturbation theory computations via density fitting and Laplace transformation techniques: investigating the fundamental forces of DNA-intercalator interactions. J Chem Phys 135:174107–174119. https://doi.org/10.1063/1.365668110.1063/1.3656681 ↗

61. Parrish RM, Burns LA, Smith DGA, Simmonett AC, DePrince AE 3rd, Hohenstein EG, Bozkaya U, Sokolov AY, Di Remigio R, Richard RM, Gonthier JF, James AM, McAlexander HR, Kumar A, Saitow M, Wang X, Pritchard BP, Verma P, Schaefer HF 3rd, Patkowski K, King RA, Valeev EF, Evangelista FA, Turney JM, Crawford TD, Sherrill CD (2017) Psi4 1.1: an open-source electronic structure program emphasizing automation, advanced libraries, and interoperability. J. Chem. Theory Comput. 13:3185–3197. https://doi.org/10.1021/acs.jctc.7b0017410.1021/acs.jctc.7b00174 ↗

62. Parker TM, Burns LA, Parrish RM, Ryno AG, Sherrill CD (2014) Levels of symmetry adapted perturbation theory (SAPT). I. Efficiency and performance for interaction energies. J Chem Phys 140(9):094106. https://doi.org/10.1063/1.486713510.1063/1.4867135 ↗

63. Muller-Dethlefs K, Hobza P (2000) Noncovalent interactions: a challenge for experiment and theory. Chem Rev 100:143–168. https://doi.org/10.1021/cr990033110.1021/cr9900331 ↗

64. Bader RFW (1985) Atoms in molecules. Acc Chem Res 18:9–15. https://doi.org/10.1021/ar00109a00310.1021/ar00109a003 ↗

65. Lu T, Chen F (2012) Multiwfn: a multifunctional wavefunction analyzer. J Comput Chem 33:580–592. https://doi.org/10.1002/jcc.2288510.1002/jcc.22885 ↗

66. Humphrey W, Dalke A, Schulten K (1996) VMD: visual molecular dynamics. J Mol Graph 14:33–38. https://doi.org/10.1016/0263-7855(96)00018-510.1016/0263-7855(96)00018-5 ↗

67. Ernzerhof M (2009) Validity of the extended Koopmans’ theorem. J Chem Theory Comput 5:793–797. https://doi.org/10.1021/ct800552k10.1021/ct800552k ↗

68. Hossain MR, Hasan MM, Nishat M, Noor-E-Ashrafi Ahmed F, Ferdous T, Abul Hossain M (2021) DFT and QTAIM investigations of the adsorption of chlormethine anticancer drug on the exterior surface of pristine and transition metal functionalized boron nitride fullerene. J. Mol. Liq. 323:114627. https://doi.org/10.1016/j.molliq.2020.11462710.1016/j.molliq.2020.114627 ↗

69. O’Boyle NM, Tenderholt AL, Langner KM (2008) cclib: a library for package-independent computational chemistry algorithms. J Comput Chem 29:839–845. https://doi.org/10.1002/jcc.2082310.1002/jcc.20823 ↗

70. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ, Gaussian 09, Gaussian09, Gaussian Inc., Wallingford CT, USA., 2009.

71. Murray JS, Politzer P (2011) The electrostatic potential: an overview. Wiley Interdiscip Rev Comput Mol Sci 1:153–163. https://doi.org/10.1002/wcms.1910.1002/wcms.19 ↗

72. Badran HM, Eid KM, Al-Nadary HO, Ammar HY (2023) Beryllium oxide nano-cage as sorbent and sensor for formaldehyde gas: DFT-D3 calculations. J Mol Liq 385:122430. https://doi.org/10.1016/j.molliq.2023.12243010.1016/j.molliq.2023.122430 ↗

73. Al-Nadary HO, Eid KM, Badran HM, Ammar HY, M-Encapsulated Be12O12 nano-cage (M = K, Mn, or Cu) for CH2O Sensing applications: a theoretical study, Nanomater., 2024.10.3390/nano14010007 ↗

74. Contreras-Garcia J, Johnson ER, Keinan S, Chaudret R, Piquemal JP, Beratan DN, Yang W (2011) Nciplot: a program for plotting non-covalent interaction regions. J Chem Theory Comput 7:625–632. https://doi.org/10.1021/ct100641a10.1021/ct100641a ↗

75. Panini P, Gonnade RG, Chopra D (2016) Experimental and computational analysis of supramolecular motifs involving Csp2(aromatic)–F and CF3 groups in organic solids. New J Chem 40:4981–5001. https://doi.org/10.1039/c5nj03211c10.1039/c5nj03211c ↗

76. Fukui K, Yonezawa T, Shingu H (2004) A molecular orbital theory of reactivity in aromatic hydrocarbons. J Chem Phys 20:722–725. https://doi.org/10.1063/1.170052310.1063/1.1700523 ↗

77. Fukui K (1971) Recognition of stereochemical paths by orbital interaction. Acc Chem Res 4:57. https://doi.org/10.1021/ar50038a00310.1021/ar50038a003 ↗

78. Li YC, Li X, Xu YL (2021) The sensing mechanism of pristine and transition metals doped Zn12O12, Sn12O12 and Ni12O12 nanocages towards NH3 and PH3: a DFT study. J Mater Chem C 9:17382–17391. https://doi.org/10.1039/d1tc04135e10.1039/d1tc04135e ↗