DFT Analysis of the Electronic and Structural Properties of Lanthanide Nitride Cluster Fullerenes Ln<sub>3</sub>N@C<sub>80</sub>

DFT Analysis of the Electronic and Structural Properties of Lanthanide Nitride Cluster Fullerenes Ln<sub>3</sub>N@C<sub>80</sub>

We have undertaken a DFT study of the nitride cluster fullerenes (NCFs) Ln<sub>3</sub>N@C<sub>80</sub> for the complete series of fourteen lanthanides plus lanthanum by using the PBE functional with the Grimme’s dispersion correction (PBE-D2). We tested the DN and DND basis s...

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Bibliographic Details
Main Authors: César Martínez-Flores, Vladimir A. Basiuk
Format: Article
Language:English
Published: MDPI AG 2023-05-01
Series:Inorganics
Subjects:
nitride cluster fullerenes
lanthanides
density functional theory
geometry
electronic parameters
Online Access:https://www.mdpi.com/2304-6740/11/5/223

Internet

https://www.mdpi.com/2304-6740/11/5/223

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