Journal
COMPUTATIONAL MATERIALS SCIENCE
Volume 178, Issue -, Pages -Publisher
ELSEVIER
DOI: 10.1016/j.commatsci.2020.109634
Keywords
Carbon allotropes; Squaroglitter-like structures; Direct band gap; Stability
Categories
Funding
- National Natural Science Foundation of China [61804120]
- China Postdoctoral Science Foundation [2019TQ0243, 2019M663646]
- Young Talent Fund of University Association for Science and Technology in Shaanxi, China [20190110]
- National Key R&D Program of China [2018YFB1502902]
- Key Program for International S&T Cooperation Projects of Shaanxi Province [2019KWZ-03]
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In this manuscript, is addressed the computational prediction of five new allotropes based on the Squaroglitter structure (tP8 carbon). DFT calculations of tP12, tP16, tP24, oP12 and oP18 allotropes attest their nanotube and cage type. It is determined that they display dynamical and mechanical stability. Regarding the mechanical stability, the calculated values of the shear modulo and Young's moduli of tP167 and oP12 structures are greater than value depicted by the Squaroglitter. Although in general the studied structures, have a smaller mechanical anisotropy in their Young's modulus when compared against the parent structure. In addition, the tP16 structure has a direct band gap of circa 1.61 eV.
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