中国科学院机构知识库网格
Chinese Academy of Sciences Institutional Repositories Grid
首页 机构 成果 学者
  
  1. CAS IR Grid
  2. 力学研究所
  3. 中国科学院力学研究所
  4. 非线性力学国家重点实验室
Stability and Elasticity of Quasi Hexagonal Fullerene Monolayer from First Principles Study

文献类型：期刊论文

作者Shen, Guichang; Li, Linxian; Tang, Shuai; Jin, Jianfeng1; Chen, XiaoJia; Peng Q(彭庆)
刊名CRYSTALS
出版日期2023-02
卷号13期号:2页码:224
关键词qhp C 60 stability first principles mechanical properties
DOI10.3390/cryst13020224
英文摘要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.
分类号二类
WOS研究方向Crystallography ; Materials Science, Multidisciplinary
语种英语
WOS记录号WOS:000938825200001
资助机构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]
其他责任者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.
源URL[http://dspace.imech.ac.cn/handle/311007/91784]  
专题力学研究所_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.Univ Chinese Acad Sci, Sch Engn Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Inst Mech, State Key Lab Nonlinear Mech, Beijing 100190, Peoples R China
4.Harbin Inst Technol, Sch Sci, Shenzhen 518055, Peoples R China
5.Northeastern Univ, Sch Mat Sci & Engn, Shenyang 110819, 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.

入库方式： OAI收割

来源：力学研究所

浏览0
下载0
收藏0
其他版本

除非特别说明，本系统中所有内容都受版权保护，并保留所有权利。