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.
Highlights
Graphene, the first perfect monatomic two-dimensional carbon crystal, was isolated successfully from graphite in 20041
As we have shown in our recent work[16], the planar wheel-type D6h Fe@B6H6 with good chemical stability is the global minimum isomer and is more attractive candidate for cluster-assembled materials
The phonon dispersion indicates that the graphene analogue FeB6 has good dynamical stability. These results indicate that the Fe@B6H6 can be used as the building block to build the graphene analogue FeB6
Summary
The first perfect monatomic two-dimensional carbon crystal, was isolated successfully from graphite in 20041. Its excellent properties, such as extremely high carrier mobility, high thermal conductivity and high specific surface area, have sparked the intensive studies on its synthesis and functionalized applications[2,3] and the extensive discoveries towards graphene analogous[4,5], consisting of compositions other than carbon. Boron cannot form the stable honeycomb hexagonal-hole framework as graphene because of its electron deficient character. Part of the hexagonal holes need to be filled by boron atoms adopting buckled form so that the boron sheet can maintain its (quasi)planar structure[11,12].
Sign-in/Register to view highlights & summary Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
