Stability and Elasticity of Quasi Hexagonal Fullerene Monolayer from First Principles Study

doi:10.3390/cryst13020224

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	Stability and Elasticity of Quasi Hexagonal Fullerene Monolayer from First Principles Study
	Shen, Guichang ; Li, Linxian ; Tang, Shuai ; Jin, Jianfeng 1; Chen, XiaoJia ; Peng Q(彭庆)
发表期刊	CRYSTALS
	2023-02
卷号	13 期号:2 页码:224
摘要	As a newly synthesized two dimensional carbon material, the stability study of monolayer fullerene networks or quasi hexagonal phase fullerenes (qhp C 60) is timely desirable. We have investigated the stabilities of qhp C 60, including thermal, structural, mechanical, and thermodynamic stabilities, as well as the bonding characteristics, ductility, and mechanical properties, via first principles calculations. The results show that qhp C 60 is energetically, mechanically, and thermodynamically stable. The thermodynamic stability of qhp C 60 at 300 K and 600 K is verified. The bonding characteristics of qhp C 60 are analyzed from the bond length, and it has sp(2) and sp(3) hybridization. The Pugh ratio (B/G) and Poisson's ratio (v) indicate similar ductility with graphite and graphene. We also found that qhp C 60 has the lowest hardness and the anisotropy of the material. In addition, the electronic characteristics, including electron localization function (ELF), crystal orbital Hamiltonian population (COHP), and density of states (DOS) at different temperatures, are analyzed to verify the thermal stability of the material. Our results might be helpful in the material design of qhp C 60 related applications.
关键词	qhp C 60 stability first principles mechanical properties
DOI	10.3390/cryst13020224
收录类别	SCI
语种	英语
WOS记录号	WOS:000938825200001
WOS研究方向	Crystallography ; Materials Science, Multidisciplinary
WOS类目	Crystallography ; Materials Science
项目资助者	National Natural Science Foundation of China [12272378] ; Shenzhen Science and Technology Program [KQTD20200820113045081] ; Institute of Mechanics, Chinese Academy of Sciences [E1Z1011001] ; Fundamental Research Funds for the Central Universities [N2007002, N2007011] ; 111 Project [B20029]
论文分区	二类
力学所作者排名	1
RpAuthor	Tang, S (corresponding author), Northeastern Univ, State Key Lab Rolling & Automat, Shenyang 110819, Peoples R China. ; Peng, Q (corresponding author), Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China. ; Peng, Q (corresponding author), Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China. ; Peng, Q (corresponding author), Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China.
引用统计	被引频次：6[WOS] [WOS记录] [WOS相关记录]
文献类型	期刊论文
条目标识符	http://dspace.imech.ac.cn/handle/311007/91784
专题	非线性力学国家重点实验室
作者单位	1.Northeastern Univ, State Key Lab Rolling & Automat, Shenyang 110819, Peoples R China 2.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, Peoples R China 3.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China 4.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China 5.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China
推荐引用方式 GB/T 7714	Shen, Guichang,Li, Linxian,Tang, Shuai,et al. Stability and Elasticity of Quasi Hexagonal Fullerene Monolayer from First Principles Study[J]. CRYSTALS,2023,13,2,:224.
APA	Shen, Guichang,Li, Linxian,Tang, Shuai,Jin, Jianfeng,Chen, XiaoJia,&彭庆.(2023).Stability and Elasticity of Quasi Hexagonal Fullerene Monolayer from First Principles Study.CRYSTALS,13(2),224.
MLA	Shen, Guichang,et al."Stability and Elasticity of Quasi Hexagonal Fullerene Monolayer from First Principles Study".CRYSTALS 13.2(2023):224.

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