Design of a Class of New $sp^{2}$–$sp^{3}$ Carbons Constructed by Graphite and Diamond Building Blocks
Kun Luo , Bing Liu , Lei Sun , Zhisheng Zhao*, and Yongjun Tian
Center for High Pressure Science (CHiPS), State Key Laboratory of Metastable Materials Science and Technology, Yanshan University, Qinhuangdao 066004, China
Abstract：The $sp^{2}$–$sp^{3}$-hybridized carbon allotropes with the advantage of two hybrid structures possess rich and fascinating electronic and mechanical properties and they have received long-standing attention. We design a class of versatile $sp^{2}$–$sp^{3}$ carbons composed of graphite and diamond structural units with variable sizes. This class of $sp^{2}$–$sp^{3}$ carbons is energetically more favorable than graphite under high pressure, and their mechanical and dynamical stabilities are further confirmed at ambient pressure. The calculations of band structure and mechanical properties indicate that this class of $sp^{2}$–$sp^{3}$ carbons not only exhibits peculiar electronic characteristics adjusted from semiconducting to metallic nature but also presents excellent mechanical characteristics, such as superhigh hardness and high ductility. These $sp^{2}$–$sp^{3}$ carbons have desirable properties across a broad range of potential applications.
. [J]. 中国物理快报, 2021, 38(2): 28102-.
Kun Luo , Bing Liu , Lei Sun , Zhisheng Zhao, and Yongjun Tian . Design of a Class of New $sp^{2}$–$sp^{3}$ Carbons Constructed by Graphite and Diamond Building Blocks. Chin. Phys. Lett., 2021, 38(2): 28102-.
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Zhao Z, Luo K and Tian Y 2019 the 9th International Forum on Advanced Materials (Wuhan, China 24–26 September 2019) pp 78–85
2021, Vol. 38 
