Lanthanide Atoms Induce Strong Graphene Sheet Distortion When Adsorbed on Stone-Wales Defects
Vladimir A Basiuk1, Yifan Wu2, Oleg V Prezhdo2,3
1Instituto de Ciencias Nucleares, Universidad Nacional Autónoma de México, Circuito Exterior C.U., 04510 Cd. México, Mexico.
The Journal of Physical Chemistry Letters
|September 16, 2024
Summary
Lanthanide atoms adsorbed on graphene's Stone-Wales defect induce significant local curvature, enhancing reactivity. This interaction, observable via scanning tunneling microscopy, aids in locating defects in graphene materials.
Area of Science:
- Materials Science
- Surface Chemistry
- Computational Chemistry
Background:
- Local curvature in graphene enhances reactivity and catalytic activity.
- Adsorption of specific chemical species can induce this curvature.
- Understanding defect-induced modifications is crucial for graphene applications.
Purpose of the Study:
- To investigate the effect of lanthanide adsorption on graphene's Stone-Wales (SW) defect.
- To determine the structural and electronic properties of lanthanide-adsorbed SW graphene.
- To explore the potential of lanthanide species as markers for SW defects.
Main Methods:
- Periodic density functional theory (DFT) calculations were employed.
- The adsorption of the full lanthanide series (La to Lu) on SW defects was simulated.
- Electronic structure and bonding characteristics were analyzed.
Main Results:
- Significant local curvature was observed upon lanthanide adsorption on SW defects, unlike in pristine graphene.
- Lanthanide atoms exhibited a consistent η² hapticity, forming short Ln···C bonds.
- Lanthanide bonding to SW graphene was considerably stronger, with ~1.5 times greater positive charge acquisition compared to defect-free graphene.
- Lanthanide species showed high visibility in simulated scanning tunneling microscopy.
Conclusions:
- Lanthanide adsorption systematically induces significant local curvature at SW defects in graphene.
- The enhanced bonding and charge transfer indicate strong interactions at the defect site.
- Lanthanide atoms can serve as effective probes for experimentally locating SW defects in graphene.
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