Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study
As a newly synthesized two-dimensional carbon material, the stability study of monolayer fullerene networks or quasi-hexagonal phase fullerenes (qhp-C<sub>60</sub>) is timely desirable. We have investigated the stabilities of qhp-C<sub>60</sub>, including thermal, structural,...
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MDPI AG
2023-01-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/13/2/224 |
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| author | Guichang Shen Linxian Li Shuai Tang Jianfeng Jin Xiao-Jia Chen Qing Peng |
| author_facet | Guichang Shen Linxian Li Shuai Tang Jianfeng Jin Xiao-Jia Chen Qing Peng |
| author_sort | Guichang Shen |
| collection | DOAJ |
| description | As a newly synthesized two-dimensional carbon material, the stability study of monolayer fullerene networks or quasi-hexagonal phase fullerenes (qhp-C<sub>60</sub>) is timely desirable. We have investigated the stabilities of qhp-C<sub>60</sub>, 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<sub>60</sub> is energetically, mechanically, and thermodynamically stable. The thermodynamic stability of qhp-C<sub>60</sub> at 300 K and 600 K is verified. The bonding characteristics of qhp-C<sub>60</sub> are analyzed from the bond length, and it has sp<sup>2</sup> and sp<sup>3</sup> hybridization. The Pugh ratio (<i>B/G</i>) and Poisson’s ratio (<i>v</i>) indicate similar ductility with graphite and graphene. We also found that qhp-C<sub>60</sub> 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<sub>60</sub>-related applications. |
| first_indexed | 2024-03-11T08:59:18Z |
| format | Article |
| id | doaj.art-c2d5d224917744a3b6aac00ee89db4e8 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-11T08:59:18Z |
| publishDate | 2023-01-01 |
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| series | Crystals |
| spelling | doaj.art-c2d5d224917744a3b6aac00ee89db4e82023-11-16T19:55:13ZengMDPI AGCrystals2073-43522023-01-0113222410.3390/cryst13020224Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles StudyGuichang Shen0Linxian Li1Shuai Tang2Jianfeng Jin3Xiao-Jia Chen4Qing Peng5State Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, ChinaState Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, ChinaState Key Laboratory of Rolling and Automation, Northeastern University, Shenyang 110819, ChinaSchool of Materials Science and Engineering, Northeastern University, Shenyang 110819, ChinaSchool of Science, Harbin Institute of Technology, Shenzhen 518055, ChinaSchool of Science, Harbin Institute of Technology, Shenzhen 518055, ChinaAs a newly synthesized two-dimensional carbon material, the stability study of monolayer fullerene networks or quasi-hexagonal phase fullerenes (qhp-C<sub>60</sub>) is timely desirable. We have investigated the stabilities of qhp-C<sub>60</sub>, 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<sub>60</sub> is energetically, mechanically, and thermodynamically stable. The thermodynamic stability of qhp-C<sub>60</sub> at 300 K and 600 K is verified. The bonding characteristics of qhp-C<sub>60</sub> are analyzed from the bond length, and it has sp<sup>2</sup> and sp<sup>3</sup> hybridization. The Pugh ratio (<i>B/G</i>) and Poisson’s ratio (<i>v</i>) indicate similar ductility with graphite and graphene. We also found that qhp-C<sub>60</sub> 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<sub>60</sub>-related applications.https://www.mdpi.com/2073-4352/13/2/224qhp-C<sub>60</sub>stabilityfirst-principlesmechanical properties |
| spellingShingle | Guichang Shen Linxian Li Shuai Tang Jianfeng Jin Xiao-Jia Chen Qing Peng Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study Crystals qhp-C<sub>60</sub> stability first-principles mechanical properties |
| title | Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study |
| title_full | Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study |
| title_fullStr | Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study |
| title_full_unstemmed | Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study |
| title_short | Stability and Elasticity of Quasi-Hexagonal Fullerene Monolayer from First-Principles Study |
| title_sort | stability and elasticity of quasi hexagonal fullerene monolayer from first principles study |
| topic | qhp-C<sub>60</sub> stability first-principles mechanical properties |
| url | https://www.mdpi.com/2073-4352/13/2/224 |
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