Theoretical study about alkali metal adsorption on pristine and defective (8,0) SWCNT: Geometrical, magnetic and electronic changes
Source abstract
Abstract
Abstract In this work we performed density functional theory (DFT) calculations, analyzing the effects of adsorption of several alkali metals (AM) on pristine and defective (8,0) single-wall carbon nanotube (SWCNT). We found that after AM adsorption the semiconducting carbon nanotube (CNT) exhibit a metallic character. A linear relationship was observed between the work function (WF) and the electronegativity of the AM absorbed, increasing the WF with the electronegativity. Also, it was seen that the WF is greater in the defective than the pristine, comparing systems with the same AM absorbed. Moreover, the vacancy presence improves the adsorption of AM on the SWCNT surface in about 1.6 eV. Finally, it was observed a change in the diameter of de SWCNT, increasing in the direction of the metal-SWCNT and reducing in the perpendicular direction. The DOS curves for the defective AM-SWCNT show an asymmetry between the spin up and spin down contributions, which is consistent with an induced magnetic moment of about 1 μB. Our results show that these adatoms induce important changes in the electronic and magnetic properties of the CNT, which make this system suitable for applications on nanoelectronics, hydrogen storage, chemical sensors among others.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Carbon Nanotubes in Composites · Graphene research and applications · Advancements in Battery Materials
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (45)
Show source-provided references
1. Carbon nanotubes and related nanomaterials: critical advances and challenges for synthesis toward mainstream commercial applications10.1021/acsnano.8b06511 ↗
2. Single-wall carbon nanotube promoted allylic homopolymerization for holographic patterning10.1016/j.carbon.2019.10.001 ↗
3. Scalable electric-field-assisted fabrication of vertically aligned carbon nanotube membranes with flow enhancement10.1016/j.carbon.2019.10.012 ↗
4. The adsorption of CO, O2 and H2 on Li–doped defective (8,0) SWCNT: A DFT study10.1016/j.apsusc.2018.07.171 ↗
5. Rhodium clustering process on defective (8,0) SWCNT: Analysis of chemical and physical properties using density functional theory10.1016/j.apsusc.2017.07.070 ↗
6. Ruthenium decorated single walled carbon nanotube for molecular hydrogen storage: a first-principle study10.1016/j.ijhydene.2019.02.004 ↗
7. Sensors based on amino group surface-modified CNTs10.3390/chemosensors7010011 ↗
8. Adsorbate-enhanced field-emission from single-walled carbon nanotubes: a comparative first-principles study10.1088/1361-6528/aaff94 ↗
9. Comparative study of hydrogen adsorption on alkali metal assisted carbon-nano structured materials
10. Electric field assisted ion adsorption with nanoporous SWCNT electrodes10.1007/s10450-018-9996-4 ↗
11. A theoretical investigation of the effect of adsorbed NO2 molecules on electronic transport in semiconducting single-walled carbon nanotubes10.1016/j.carbon.2010.09.062 ↗
12. Mechanical characterization of vacancy defective single-walled carbon nanotube/epoxy composites
13. Effects of various defects on the electronic properties of single-walled carbon nanotubes: A first principle study10.1007/s11467-013-0409-6 ↗
14. First-principle study of hydrogen adsorption on na-coated carbon nanotubes
15. Magic numbers for vacancy aggregation in crystalline Si10.1103/PhysRevB.38.1523 ↗
16. Energetics and stability of vacancies in carbon nanotubes10.1016/j.ssc.2010.12.031 ↗
17. Adsorption of some alkaline metals and alkaline earth metals on carbon nanotube
18. High H, uptake by alkali-doped carbon nanotubes under ambient pressure and moderate temperatures10.1126/science.285.5424.91 ↗
19. Hydrogen storage on Li-doped single-walled carbon nanotubes: Computer simulation using the density functional theory10.1016/j.cattod.2006.09.027 ↗
20. Field emission from carbon nanotubes and its application to electron sources10.1016/S0008-6223(99)00139-6 ↗
21. Electron field emission from carbon nanotubes10.1016/S1631-0705(03)00103-8 ↗
22. Modulation of the work function of capped single-walled carbon nanotube by alkali-metal adsorption: a theoretical study10.1021/jp200885m ↗
23. Li and Na adsorption on graphene and graphene oxide examined by density functional theory, quantum theory of atoms in molecules, and electron localization function10.3390/molecules24040754 ↗
24. Anodes for Rechargeable Lithium-Sulfur Batteries
25. From ultrasoft pseudopotentials to the projector augmented wave method10.1103/PhysRevB.59.1758 ↗
26. Ab initio molecular dynamics for liquid metals10.1103/PhysRevB.47.558 ↗
27. http://www.vasp.at.
28. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
29. Erratum: generalized gradient approximation made simple
30. Special points for brillouin-zone integrations10.1103/PhysRevB.13.5188 ↗
31. DFT study of Rh-decorated pristine B-doped and vacancy defected graphene for hydrogen adsorption10.1039/C6RA16604K ↗
32. How strongly do hydrogen and water molecules stick to carbon nanomaterials10.1063/1.4977180 ↗
33. Semiempirical GGA-type density functional constructed with a long-range dispersion correction10.1002/jcc.20495 ↗
34. Production, purification, characterization, and application of CNTs10.1007/978-94-007-0903-4_13 ↗
35. Bader · 2002
36. Density functional theory calculations for the band gap and formation energy of Pr4xCaxSi12O3+xN18x; a highly disordered compound with low symmetry and a large cell size10.1039/C7CP03247A ↗
37. Metals on graphene: interactions growth morphology, and thermal stability10.3390/cryst3010079 ↗
38. Bhushan · 2014
39. Electronegativities of the elements10.1063/1.1742493 ↗
40. Modification of conductive properties of (10, 0) zigzag single-walled carbon nanotubes (SWCNT) by alkali metals absorption10.1016/j.molstruc.2014.07.017 ↗
41. Adsorbate-enhanced field-emission from single-walled carbon nanotubes: a comparative first-principles study10.1088/1361-6528/aaff94 ↗
42. Noncovalent functionalization with alkali metal to separate semiconducting from metallic carbon nanotubes: a theoretical study10.1021/jp3123902 ↗
43. Systematic study of adsorption of single atoms on a carbon nanotube10.1103/PhysRevB.67.201401 ↗
44. Hydrogen adsorption and associated electronic and magnetic properties of Rh-decorated (8,0) carbon nanotubes using density functional theory10.1021/acs.jpcc.5b01407 ↗
45. Doping effects of B and N on hydrogen adsorption in single-walled carbon nanotubes through density functional calculations10.1016/j.carbon.2005.10.016 ↗