Quantum-Chemical Modeling of Two Er₃N@C₈₀ Isomers

Journal article

Computations of the molecular parameters and relative populations are reported for the two isomers of Er 3 N@C 80 experimentally known, i.e. produced by encapsulation into the isolated-pentagon-rule (IPR) C 80 cages with I h and D 5 h symmetries. The calculations are mostly based on the density-functional theory (DFT) treatments with the B3LYP functional. However, the inter-isomeric energetics is further refined with the B2PLYP method which places the D 5 h endohedral higher in the potential energy by 18.8 kcal/mol. The isomeric populations are evaluated using the Gibbs energy in a broad temperature interval. The computations performed with the floating-encapsulate-model (FEM) treatment agree with the observation that Er 3 N@ I h (7)-C 80 represents the major isomer. The calculations also suggest some similarity between Er 3 N@C 80 and Lu 3 N@C 80 so that Er 3 N@C 80 could possibly also produce a useful nanowire, like recently found with Lu 3 N@C 80 and its interesting electrical-conductivity and switching behavior.

Authors: Slanina, Z; Uhlík, F; Hu, S; Akasaka, T; Lu, X

• Publication status: Published
• Peer review status: Peer reviewed
• Publisher: IOP Publishing
• Journal: ECS Journal of Solid State Science and Technology
• Volume: 12
• Issue: 9
• Pages: 091004-091004
• Publication date: 2023-08-18
• DOI: 10.1149/2162-8777/acf1ca
• EISSN: 2162-8777
• ISSN: 2162-8769
• Language: English
• Keywords: Thermodynamics; Physical chemistry; Physics; Quantum chemical; Molecule; Materials science; Geometry; Nanotechnology; Homogeneous space; Nanowire; Computation; Density functional theory; Quantum mechanics; Chemistry; Computational chemistry; Gibbs free energy