Tight-binding approach to penta-graphene

被引:40
|
作者
Stauber, T. [1 ]
Beltran, J. I. [1 ,2 ,3 ,4 ]
Schliemann, J. [5 ]
机构
[1] CSIC, Inst Ciencia Mat Madrid, Plaza Murillo 2, E-28049 Madrid, Spain
[2] Univ Complutense Madrid, GFMC, E-28040 Madrid, Spain
[3] Univ Complutense Madrid, Inst Pluridisciplinar, Dept Fis Aplicada 3, E-28040 Madrid, Spain
[4] IMDEA Mat Inst, C Eric Kandel 2, Madrid 28906, Spain
[5] Univ Regensburg, Inst Theoret Phys, D-93040 Regensburg, Germany
来源
SCIENTIFIC REPORTS | 2016年 / 6卷
关键词
INITIO MOLECULAR-DYNAMICS;
D O I
10.1038/srep22672
中图分类号
O [数理科学和化学]; P [天文学、地球科学]; Q [生物科学]; N [自然科学总论];
学科分类号
07 ; 0710 ; 09 ;
摘要
We introduce an effective tight-binding model to discuss penta-graphene and present an analytical solution. This model only involves the pi-orbitals of the sp(2)-hybridized carbon atoms and reproduces the two highest valence bands. By introducing energy-dependent hopping elements, originating from the elimination of the sp(3)-hybridized carbon atoms, also the two lowest conduction bands can be well approximated - but only after the inclusion of a Hubbard onsite interaction as well as of assisted hopping terms. The eigenfunctions can be approximated analytically for the effective model without energy-dependent hopping elements and the optical absorption is discussed. We find large isotropic absorption ranging from 7.5% up to 24% for transitions at the Gamma-point.
引用
收藏
页数:8
相关论文
共 50 条
  • [21] Penta-graphene: A new carbon allotrope
    Zhang, Shunhong
    Zhou, Jian
    Wang, Qian
    Chen, Xiaoshuang
    Kawazoe, Yoshiyuki
    Jena, Puru
    PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA, 2015, 112 (08) : 2372 - 2377
  • [22] Mechanism of crack propagation in penta-graphene
    Wang, Xuezhi
    Che, Junwei
    Huang, Wenjie
    Linghu, Jiajun
    Hou, Zhaoyang
    VACUUM, 2023, 207
  • [23] Tensile Properties of Fluorinated Penta-Graphene
    Sun Y.
    Han T.
    Cao S.
    Luo M.
    Cailiao Yanjiu Xuebao/Chinese Journal of Materials Research, 2022, 36 (02): : 147 - 151
  • [24] Mechanical Properties of Penta-Graphene Nanotubes
    Chen, Mingwei
    Zhan, Haifei
    Zhu, Yinbo
    Wu, Hengan
    Gu, Yuantong
    JOURNAL OF PHYSICAL CHEMISTRY C, 2017, 121 (17): : 9642 - 9647
  • [25] Tight-binding theory of graphene mechanical properties
    Huang, Kun
    Yin, Yajun
    Qu, Benning
    MICROSYSTEM TECHNOLOGIES-MICRO-AND NANOSYSTEMS-INFORMATION STORAGE AND PROCESSING SYSTEMS, 2021, 27 (10): : 3851 - 3858
  • [26] Tight-binding theory of graphene mechanical properties
    Kun Huang
    Yajun Yin
    Benning Qu
    Microsystem Technologies, 2021, 27 : 3851 - 3858
  • [27] GEOMETRIC MULTIGRID FOR THE TIGHT-BINDING HAMILTONIAN OF GRAPHENE
    Kahl, Karsten
    Kintscher, Nils
    SIAM JOURNAL ON NUMERICAL ANALYSIS, 2018, 56 (01) : 499 - 519
  • [28] Tight-binding couplings in microwave artificial graphene
    Bellec, Matthieu
    Kuhl, Ulrich
    Montambaux, Gilles
    Mortessagne, Fabrice
    PHYSICAL REVIEW B, 2013, 88 (11)
  • [29] TIGHT-BINDING APPROACH TO DEFECT CALCULATIONS
    ESTERLING, DM
    BOSWARVA, IM
    JOURNAL OF METALS, 1982, 35 (12): : A66 - A66
  • [30] MOLECULAR SWITCH - A TIGHT-BINDING APPROACH
    JOACHIM, C
    JOURNAL OF MOLECULAR ELECTRONICS, 1988, 4 (02): : 125 - 136