Ab initio direct dynamics of transition metal atom/dimers bombardments onto graphene: Evolution of magnetic alignment
Source abstract
Abstract
Abstract In this theoretical study, we perform direct ab initio molecular dynamic simulations for the collisions of Cr/Fe atom/dimer with the graphene surface to study the evolution of magnetic moment. During the dynamic process, the change in magnetic behavior of those systems is monitored and explained in accordance with the spin-polarized electronic structure analysis. While the magnetic moment of Fe dimer is found to remain almost unchanged (total magnetization > 6 μ B ) on the graphene surface, we find that the Cr dimer-graphene system possesses either 0 (non-magnetic) or a ferromagnetic state of ∼10 μ B . Those observations offer explanations to the switch of magnetic states during the collision dynamics.
Source: openaire · Quality: candidate unverified · Source record ↗
Research context
OpenAlex topics: Graphene research and applications · Quantum and electron transport phenomena · Atomic and Molecular Physics
SciVX discovery tags are terminology-based. OpenAlex topics are source-provided classifications.
References (50)
Show source-provided references
1. Electric field effect in atomically thin carbon films10.1126/science.1102896 ↗
2. The rise of graphene10.1038/nmat1849 ↗
3. Graphene transistors10.1038/nnano.2010.89 ↗
4. Photodetectors based on graphene, other two-dimensional materials and hybrid systems10.1038/nnano.2014.215 ↗
5. The role of graphene for electrochemical energy storage10.1038/nmat4170 ↗
6. Half-metallic graphene nanoribbons10.1038/nature05180 ↗
7. Energy gaps in graphene nanoribbons10.1103/PhysRevLett.97.216803 ↗
8. Bandgap opening in graphene induced by patterned hydrogen adsorption10.1038/nmat2710 ↗
9. Hallmark of perfect graphene10.1103/PhysRevLett.92.225502 ↗
10. Modelling of graphene functionalization10.1039/C5CP03599F ↗
11. First-principles study of metal adatom adsorption on graphene10.1103/PhysRevB.77.235430 ↗
12. Magnetic behavior of graphene absorbed with N, O, and F Atoms: a first-principles study10.1063/1.2973209 ↗
13. Adsorption-induced magnetic properties and metallic behavior of graphene10.1063/1.3236783 ↗
14. Density functional calculation of transition metal adatom adsorption on graphene10.1016/j.physb.2010.05.001 ↗
15. Electronic and magnetic properties of 3d transition-metal atom adsorbed graphene and graphene nanoribbons10.1103/PhysRevB.77.195434 ↗
16. Stability of gold atoms and dimers adsorbed on graphene10.1088/0953-8984/20/22/225005 ↗
17. Density functional theory study of Fe, Co, and Ni adatoms and dimers adsorbed on graphene10.1103/PhysRevB.79.245416 ↗
18. Stability, electronic, and magnetic behaviors of Cu adsorbed graphene: a first-principles study10.1063/1.3097013 ↗
19. Adsorption of Cu, Ag, and Au Atoms on Graphene Including van der Waals Interactions10.1088/0953-8984/23/39/395001 ↗
20. Graphene-adsorbed Fe, Co, and Ni trimers and tetramers: structure, stability, and magnetic moment10.1103/PhysRevB.83.205408 ↗
21. First-principles study of the interaction and charge transfer between graphene and metals10.1103/PhysRevB.79.195425 ↗
22. The study of interaction between graphene and metals by raman spectroscopy
23. Noble metal (Pd, Ru, Rh, Pt, Au, Ag) doped graphene hybrids for electrocatalysis10.1039/c2nr31077e ↗
24. Interaction between metal and graphene: dependence on the layer number of graphene10.1021/nn103004c ↗
25. Transition metal contacts to graphene10.1063/1.4933192 ↗
26. The origins and limits of metal-graphene junction resistance10.1038/nnano.2011.6 ↗
27. Enhancing graphene-metal contact using graphene square flake array sandwich structure10.1039/C6RA08354D ↗
28. Krasheninnikov · Phys. Rev. Lett. · 2009 · 102 · 12680710.1103/PhysRevLett.102.126807 ↗
29. Liu · Phys. Chem. Chem. Phys. · 2012 · 14 · 1503610.1039/c2cp42141k ↗
30. Cui · Angew. Chem. Int. Ed. · 2016 · 55 · 670810.1002/anie.201602097 ↗
31. Hu · Comput. Mater. Sci. · 2016 · 117 · 6510.1016/j.commatsci.2015.12.025 ↗
32. 12010.1021/acs.jpcc.6b06554 ↗
33. Zhang · Carbon · 2016 · 107 · 26810.1016/j.carbon.2016.06.001 ↗
34. Inhomogeneous electron gas10.1103/PhysRev.136.B864 ↗
35. Self-consistent equations including exchange and correlation effects10.1103/PhysRev.140.A1133 ↗
36. Unified approach for molecular dynamics and density-functional theory10.1103/PhysRevLett.55.2471 ↗
37. Efficient pseudopotentials for plane-wave calculations10.1103/PhysRevB.43.1993 ↗
38. Computer “experiments” on classical fluids. I. Thermodynamical properties of lennard-jones molecules10.1103/PhysRev.159.98 ↗
39. QUANTUM espresso: a modular and open-source software project for Quantum simulations of materials10.1088/0953-8984/21/39/395502 ↗
40. Generalized gradient approximation made simple10.1103/PhysRevLett.77.3865 ↗
41. Generalized gradient approximation made simple [phys. Rev. Lett. 77, 3865 (1996)]10.1103/PhysRevLett.78.1396 ↗
42. Assessment of the perdew–burke–ernzerhof exchange-correlation functional10.1063/1.478401 ↗
43. Pseudopotentials for high-throughput DFT calculations10.1016/j.commatsci.2013.08.053 ↗
44. Extension of the local-spin-density exchange-correlation approximation to multiplet states10.1007/BF01114982 ↗
45. Energy Levels of Neutral Chromium ( Cr I ), National Institute of Standards and Technology, http://physics.nist.gov/PhysRefData/Handbook/Tables/chromiumtable5.htm.
46. Nanostructures of C60—metal—Graphene (metal = Ti, Cr, Mn, Fe, or Ni): a spin-polarized density functional theory study10.1021/jp5078888 ↗
47. Metal−Graphene interaction studied via atomic resolution scanning transmission electron microscopy10.1021/nl103980h ↗
48. Quantum modelling of hydrogen chemisorption on graphene and graphite10.1063/1.4867995 ↗
49. Fe2: as simple as a herculean labour. Neutral (Fe2), cationic (Fe2+), and anionic (Fe2−) species10.1063/1.4922793 ↗
50. Potential energy surface of the chromium dimer Re-re-revisited with multiconfigurational perturbation theory10.1021/acs.jctc.6b00034 ↗