The Coordination of Lanthanide Atoms with Stone–Wales Defects on Graphene: A Cluster DFT Analysis Using ECP Pseudopotentials
The main goal of the present study was to verify in detail whether the use of a cluster model for Stone–Wales (SW) defect-containing graphene (SWG) to study the adsorption of Ln atoms yields results similar to those previously obtained by employing a periodic model. We addressed this question by ana...
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| Main Authors: | , |
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| Format: | Article |
| Language: | English |
| Published: |
MDPI AG
2025-05-01
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| Series: | Surfaces |
| Subjects: | |
| Online Access: | https://www.mdpi.com/2571-9637/8/2/32 |
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