Abstract
A metastable sp3-bonded carbon allotrope, Penta-C20, consisting entirely of carbon pentagons linked through bridge-like bonds, was proposed and studied in this work for the first time. Its structure, stability, and electronic and mechanical properties were investigated based on first-principles calculations. Penta-C20 is thermodynamically and mechanically stable, with equilibrium total energy of 0.718 and 0.184 eV/atom lower than those of the synthesized T-carbon and supercubane, respectively. Penta-C20 can also maintain dynamic stability under a high pressure of 100 GPa. Ab initio molecular dynamics (AIMD) simulations indicates that this new carbon allotrope can maintain thermal stability at 800 K. Its Young’s modulus exhibits mechanical anisotropy. The calculated ideal tensile and shear strengths confirmed that Penta-C20 is a superhard material with a promising application prospect. Furthermore, Penta-C20 is a direct band gap carbon based semiconducting material with band gap of 2.89 eV.
Highlights
Carbon science is one of the most dynamic and competitive research fields
Most calculations were implemented within the Vienna ab initio simulation package (VASP.5.4.4) [38,39,40], with the projector augmented wave (PAW) [41] method applied to provide pseudopotentials
Penta-C20 can be formed from carbon pentagons linked through bridge-like bonds
Summary
Carbon science is one of the most dynamic and competitive research fields. The rapid development of carbon science has extensively and deeply affected many disciplines and various fields of high technology. Sp , and sp hybridization, which enables carbon to form a variety of structures and to exist in nature in the forms of diamond, graphite, graphene, fullerenes, and nanotubes among others. Carbon nanotubes were discovered by Iijima [2], pushing the study of carbon science to the world of one-dimensional materials. The recent discovery of layered carbon material (including graphdiyne [3], graphyne [4], and graphene [5]) is promoting carbon science to a two-dimensional (2D)
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