Abstract
New H6-Boron (H6-B) is predicted by first-principles calculations of density-functional theory. The proposed boron crystal is a rigid three-dimensional network with covalent sp2 coordination only and short interatomic distance 1.605Å. Our results show that the novel form of pure boron holds a bulk modulus of 148GPa and an estimated high hardness of 51GPa, and it is also metallic without doping with other elements. The cohesive energy is calculated as 6.34eV/atom, comparable with other boron polymorphs, which indicates that H6-B could be thermodynamically stable at ambient pressure. These results speculate that H6-B is a potential candidate of all sp2 covalent crystal.
Sign-in/Register to access full text options 
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.
