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Fe@B6H6 aggregates: from simple building blocks to graphene analogue
- Source :
- Journal of Molecular Modeling. 27
- Publication Year :
- 2021
- Publisher :
- Springer Science and Business Media LLC, 2021.
-
Abstract
- We suggest the possibility to build graphene analogue with the planar hexacoordinate wheel-type Fe@B6H6 cluster as the building block through studying theoretically the geometry, stability, and electron structure of its dimer and trimer as well as the dimerization of the two trimers. Employing the dehydrogenation route to polymerization, we can obtain the hexagonal boron sheet that are partly and uniformly filled by Fe atoms in the center of the holes, achieving uniform chemical doping and a very large hexagonal-hole density. Thus, we may offer a novel cluster-assembled material for experimental chemists to construct graphene analogue.
- Subjects :
- Condensed Matter::Quantum Gases
Materials science
Graphene
Organic Chemistry
Doping
Hexacoordinate
chemistry.chemical_element
Trimer
Catalysis
Computer Science Applications
law.invention
Inorganic Chemistry
Computational Theory and Mathematics
Polymerization
chemistry
law
Chemical physics
Physics::Atomic and Molecular Clusters
Cluster (physics)
Dehydrogenation
Physical and Theoretical Chemistry
Boron
Subjects
Details
- ISSN :
- 09485023 and 16102940
- Volume :
- 27
- Database :
- OpenAIRE
- Journal :
- Journal of Molecular Modeling
- Accession number :
- edsair.doi...........a7d2252bcdff20b399b6b60715bf61f0