Monoclinic mC28 carbon: A sp2-sp3 hybridized carbon allotrope with superhard and metallic properties

被引：2

作者：

Zhang, Xinxin ^{[1
]}

Liu, Dengchao ^{[1
]}

Yu, Guoliang ^{[2
]}

Liu, Linlin ^{[3
]}

Wang, Qing ^{[1
]}

Cong, Xiaodan ^{[1
]}

Li, Meilin ^{[1
]}

Wang, Chunhui ^{[1
]}

Chen, Hui ^{[1
]}

Zhang, Miao ^{[4
]}

Zhao, Yu ^{[5
]}

Li, Peifang ^{[6
]}

Cheng, Taimin ^{[1
]}

机构：

[1] Shenyang Univ Chem Technol, Colledge Sci, Shenyang 110142, Peoples R China

[2] Northeastern Univ, Dept Phys, Shenyang 110004, Peoples R China

[3] Jilin Univ, State Key Lab Superhardexit Mat, Changchun 130012, Peoples R China

[4] Beihua Univ, Sch Sci, Dept Phys, Jilin 132013, Jilin, Peoples R China

[5] Shenyang Jianzhu Univ, Sch Mat Sci & Engn, Shenyang 110168, Peoples R China

[6] Inner Mongolia Minzu Univ, Coll Math & Phys, Tongliao 028043, Peoples R China

来源：

CHEMICAL PHYSICS | 2022年 / 558卷

关键词：

Carbon structure; Superhard material; Metallic; First-principles calculations; GENERALIZED GRADIENT APPROXIMATION; TOPOLOGICAL CARBON;

D O I：

10.1016/j.chemphys.2022.111503

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

New carbon allotropes with mixed sp, sp(2) and sp(3) bonds are now the focus of theoretical and experimental researches due to their abnormal properties. We here theoretically proposed a novel three-dimensional carbon structure with mixed sp(2) and sp(3) bonds (named as mC28 carbon) via particle swarm optimization method. mC28 carbon is built by the 'diamond-like' sp(3) networks connected by sp(2) bonded carbon atoms. It has a lower enthalpy than graphite after similar to 29 GPa and is dynamically stable at zero pressure. More interesting, mC28 carbon is metallic, which can be attributed to the connected sp(2) bonding carbon atoms. They provide a channel for their extra delocalized valence electron that siting at pz orbital. mC28 carbon is also a superhard material with theoretical Vickers hardness of 85 GPa.

引用

页数：6

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