journal article·2024-11

Unusual magnetism from lead adsorption on the surface of brookite titanium dioxide thin film

Wei Cheng, Minju Ying, Fengshou Zhang, Shuyuan Liu, Li Zhang, Kuke Ding

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Abstract

The adsorption of Lead (Pb) on brookite titanium dioxide thin films is determined using spin-polarized density functional theory. Band structures as well as density of states are shown. Magnetic irregularities are observed in thin layers that Pb atoms adsorb. The thin film has been identified to have a pivotal thickness of 1.6 nm. Beyond the essential thickness, Pb is unable to cause magnetic anomalies. The atypical magnetic properties stem from the quantum confinement phenomenon and the relaxation of the surface. The film’s long-range sequence presents complexity. The positioning of defects is dictated by the concentration of Pb volume rather than its concentration on the surface. The thin film exhibits a pivotal interaction range of 1.0 nm. A gap between two neighboring spins can lead to fluctuations in the magnetic configuration’s stability or instability, contingent on the Pb volume concentration. If not, the impact of long-range order is minimal, and the stability between magnetic and non-magnetic setups is nearly identical.
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Research context

OpenAlex topics: Gas Sensing Nanomaterials and Sensors · Magnetic and transport properties of perovskites and related materials · Electronic and Structural Properties of Oxides

SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.

References (39)

Show source-provided references
1. S. Zhang, Unusual Electronic Transport and Magnetism in Titanium Oxide Based Semiconductors and Metals, University of Maryland, 2007.
2. TiO2 Gas Sensors Combining Experimental and DFT Calculations: A Review10.3390/nano12203611 ↗
3. Biocompatibility Evaluation of TiO2, Fe3O4, and TiO2/Fe3O4 Nanomaterials: Insights into Potential Toxic Effects in Erythrocytes and HepG2 Cells10.3390/nano13212824 ↗
4. Electronic and optical properties of three phases of titanium dioxide: Rutile, anatase, and brookite10.1103/PhysRevB.51.13023 ↗
5. First-principles study of native defects in rutile TiO210.1016/j.physleta.2007.10.011 ↗
6. First-principles study on electronic, magnetic properties and optical absorption of vanadium doped rutile TiO210.1016/j.physleta.2020.126637 ↗
7. Possible room temperature ferromagnetism of Li-doped anatase TiO2: A first-principles study10.1016/j.physleta.2010.08.074 ↗
8. Phase role of white TiO2 precursor in its reduction to black TiO210.1016/j.physleta.2019.06.025 ↗
9. E. Selva Esakki, G. Deepa, P. Vivek, S. Meenakshi Sundar, Investigation of TiO2 as photoanode for solar cell application, Solid State Commun 371 (2023) 115266. https://doi.org/10.1016/j.ssc.2023.115266.10.1016/j.ssc.2023.115266 ↗
10. Paramagnetism and super paramagnetism of nanocrystalline titanium dioxide powders10.1016/j.jmmm.2021.167905 ↗
11. Density Functional Theory Study of the Brookite Surfaces and Phase Transitions between Natural Titania Polymorphs10.1021/jp0643000 ↗
12. Inhibition effects of Pb species on the V2O5-MoO3/TiO2 catalyst for selective catalytic reduction of NO with NH3: A DFT supported experimental study10.1016/j.apsusc.2020.146582 ↗
13. A review on the effects of TiO2 surface point defects on CO2 photoreduction with H2O10.1016/j.jmat.2016.12.001 ↗
14. First-principles calculations of the phase stability of TiO210.1103/PhysRevB.65.224112 ↗
15. Nature of ti interstitials in reduced bulk anatase and rutile TiO 210.1021/jp8111793 ↗
16. Band gap engineering of compensated (N, H) and (C, 2H) codoped anatase TiO 2: A first-principles calculation10.1016/j.cplett.2012.04.057 ↗
17. Intrinsic Properties of Multi-Layer TiO2/V2O5/TiO2 Coatings Prepared via E-Beam Evaporation10.3390/ma15113933 ↗
18. Increasing Solar Absorption for Photocatalysis with Black Hydrogenated Titanium Dioxide Nanocrystals
19. Synthesis and Characterization of Manganese-Modified Black TiO2 Nanoparticles and Their Performance Evaluation for the Photodegradation of Phenolic Compounds from Wastewater10.3390/ma14237422 ↗
20. Morphological, Structural, Optical and Electrical Characterization of TiO2 and Porous Silicon Structures Working as a Promising Breathing Detector10.1007/s12633-023-02652-8 ↗
21. A hybrid ultrovilet detector based on polystyrene sulfate modified TiO2 nanocrystalline film10.1016/j.ssc.2017.06.009 ↗
22. Detection of luminescence of radicals from TiO 2 plate during alpha particle irradiation
23. Atomic Defects in Titanium Dioxide10.1002/tcr.201402038 ↗
24. J. Callaway, N.H. March, DENSITY FUNCTIONAL METHODS - THEORY AND APPLICATIONS, 1984.10.1016/S0081-1947(08)60313-6 ↗
25. DFT Calculation of Carbon-Doped TiO2 Nanocomposites10.3390/ma16186117 ↗
26. Methods for band structure calculations in solids
27. Comparison of optical and electrochemical properties of anatase and brookite TiO2 synthesized by the sol-gel method10.1016/S0040-6090(01)01509-7 ↗
28. Linear polarizability calculation for rare-gas atoms in the time-dependent local-density approximation with a scissors operator10.1103/PhysRevA.43.4629 ↗
29. Enhancement in optical absorption of CsI(Na)10.1007/s41365-022-01020-2 ↗
30. Titania and noble metals deposited titania catalysts in the photodegradation of tartazine10.1007/s10562-009-0108-7 ↗
31. Using of titanate nanowires in removal of lead ions from waste water and its biological activity10.1016/j.inoche.2019.107508 ↗
32. Keith. Pace, Recent advances in magnetism research, 2013.10.1155/2013/710621 ↗
33. Editorial: Altermagnetism - A New Punch Line of Fundamental Magnetism
34. Benchmarking Exchange-Correlation Functionals in the Spin-Polarized Inhomogeneous Electron Gas under Warm Dense Conditions
35. Generalized Gradient Approximation Made Simple10.1103/PhysRevLett.77.3865 ↗
36. Generalized Gradient Approximation Made Simple (vol 77, pg 3865, 1996)10.1103/PhysRevLett.78.1396 ↗
37. First-principles calculations for defects and impurities: Applications to III-nitrides10.1063/1.1682673 ↗
38. Electronic, Structural, and Optical Properties of Mono-Doped and Co-Doped (210) TiO2 Brookite Surfaces for Application in Dye-Sensitized Solar Cells—A First Principles Study10.3390/ma14143918 ↗
39. Enhanced magnetism of SiC with He defects10.1016/j.physleta.2012.08.053 ↗