| Stability and Elasticity of Quasi Hexagonal Fullerene Monolayer from First Principles Study | |
| Shen, Guichang; Li, Linxian; Tang, Shuai; Jin, Jianfeng1; Chen, XiaoJia; Peng Q(彭庆) | |
| Source Publication | CRYSTALS
 |
| 2023-02 | |
| Volume | 13Issue:2Pages:224 |
| Abstract | 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. |
| Keyword | qhp C 60 stability first principles mechanical properties |
| DOI | 10.3390/cryst13020224 |
| Indexed By | SCI |
| Language | 英语 |
| WOS ID | WOS:000938825200001 |
| WOS Research Area | Crystallography ; Materials Science, Multidisciplinary |
| WOS Subject | Crystallography ; Materials Science |
| Funding Organization | 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] |
| Classification | 二类 |
| Ranking | 1 |
| Contributor | 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. |
| Citation statistics | |
| Document Type | 期刊论文 |
| Identifier | http://dspace.imech.ac.cn/handle/311007/91784 |
| Collection | 非线性力学国家重点实验室 |
| Affiliation | 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 |
| Recommended Citation 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.Rp_Au: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. |
| 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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| Jp2023A073.pdf（3455KB） | 期刊论文 | 出版稿 | 开放获取 | CC BY-NC-SA | View Download | |
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