Article ID | Journal | Published Year | Pages | File Type |
---|---|---|---|---|
7961283 | Computational Materials Science | 2014 | 4 Pages |
Abstract
First-principles density-functional investigations on H6-carbon of all sp2-bonds are presented, which show that H6-carbon is stable under isotropic deformations and tetragonal deformations of volume-conserving. However, H6-carbon cannot withstand trigonal deformations and may undergo phase transitions under triaxial shear, although it presents a bulk modulus of 273Â GPa as a hard material. H6-carbon also exhibits metastability against diamond as the difference of cohesive energy is 0.80Â eV. Small electronic energy gap of band structure indicates that H6-carbon is metallic.
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Physical Sciences and Engineering
Engineering
Computational Mechanics
Authors
Bin Zhang,