A new large-cell superhard carbon allotrope: orthorhombic oC240. (1st December 2020)

• Record Type: Journal Article
• Authors: Wei, Qun; Zhang, Rui; Wei, Bing; Tong, Wen; Yang, Ruike; Yan, Haiyan; Zhang, Meiguang; Hu, Mingwei; Zhu, Xuanmin; Yao, Ronghui
• Is Part Of: Molecular physics. Volume 118:Number 23(2020)
• Publication Date: 2020-12-01
• Subjects: Superhard materials -- large-cell carbon allotrope -- first-principles calculations; Molecules -- Periodicals; Chemistry, Physical and theoretical -- Periodicals; Molécules -- Périodiques; Chimie physique et théorique -- Périodiques; 539.6.05
• DOI: 10.1080/00268976.2020.1767815
• Languages: English
• ISSNs: 0026-8976

Abstract

Abstract : A new carbon allotrope orthorhombic o C240, is proposed by first principles calculation. The unit cell of o C240 is composed of 240 carbon atoms. The calculated elastic constants and phonon spectra confirmed that o C240 is mechanically and dynamically stable under ambient pressure. The calculated hardness is 56.3 GPa. The electronic structure calculations show that o C240 is an indirect band gap semiconductor with the gap of 2.13 eV. GRAPHICAL ABSTRACT: