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First-principle calculations on small iron clusters and iron nitride molecules encapsulated in the C32 cages.
- Source :
-
Structural Chemistry . Dec2020, Vol. 31 Issue 6, p2293-2300. 8p. - Publication Year :
- 2020
-
Abstract
- The structures and magnetic and electronic attributes of the Fen + 1@C32 and FenN@C32 (n = 1–3) clusters have been investigated by the PBE function. The results indicate that the Fe atoms prefer to occupy the center of a hexagonal C ring while the N atoms prefer to occupy the C–C bridge site. There is not enough space inside the C32 cages to embed larger Fen + 1 or FenN clusters by the binding energies. The FenN@C32 clusters are more structurally stable than the corresponding Fen + 1@C32 clusters by the embedding energies. The Fe@C32, Fe4@C32, N@C32 and Fe3N@C32 clusters are more kinetically stable than their neighbors by the HOMO-LUMO gaps. The spin polarization of the Fen + 1@C32 and FenN@C32 clusters is completely degraded to zero by the C32 coating. The N atoms for the FenN@C32 clusters accept electrons from the Fe and C atoms. [ABSTRACT FROM AUTHOR]
- Subjects :
- *IRON clusters
*NITRIDES
*SPIN polarization
*MAGNETIC structure
*BINDING energy
Subjects
Details
- Language :
- English
- ISSN :
- 10400400
- Volume :
- 31
- Issue :
- 6
- Database :
- Academic Search Index
- Journal :
- Structural Chemistry
- Publication Type :
- Academic Journal
- Accession number :
- 146555968
- Full Text :
- https://doi.org/10.1007/s11224-020-01589-7