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The interface dynamic behavior of borophene is one of the issues that need investigating for its applications. In this paper, the interaction between graphene and borophene, h-BN is investigated. The results show that the interactions between C atoms and B atoms are weaker than those between C atoms and N atoms when graphene slides on h-BN substrate. The corrugation of interface potential between graphene and borophene is smaller than between graphene and h-BN, which implies smaller friction. Moreover, the pull-out force in the simulation system including graphene and borophene is smaller than the interaction between graphene and h-BN, which indicates a weaker boundary effect. Therefore, borophene promises to exhibit an excellent tribological behavior in application.
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Keywords:
- borophene /
- graphene /
- corrugation of interface potential /
- friction
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图 1 石墨烯在固定基底上滑动的模型 (a) 石墨烯在h-BN上, 模型a; (b) 石墨烯在硼烯上, 模型b
Figure 1. Graphene slides on substrates: (a) On h-BN, model a; (b) on borophene, model b.
图 2 石墨烯与h-BN在相对滑动过程中的层间作用力FLJ与势能VLJ (a) 石墨烯与h-BN之间的势能; (b) 石墨烯与h-BN之间的作用力; (c) 石墨烯中的C与N原子的相互作用; (d) C与B原子的相互作用
Figure 2. Force and interface potential between graphene and h-BN during the sliding process: (a) The interface potential from phase I to phase III; (b) the force between graphene and h-BN; (c) the interaction between C and N atoms; (d) the interaction between C and B atoms.
图 3 石墨烯与硼烯相对滑动过程中界面间的相互作用力和势能
Figure 3. Force and interface potential between graphene and borophene during the sliding process.
图 4 不同载荷下石墨烯与h-BN和硼烯之间势能起伏和拉出力 (a) 势能起伏Pb; (b) 拉出力Fexit
Figure 4. Corrugation and pull out force between graphene and h-BN, borophene under different load: (a) Pb; (b) Fexit.
图 5 在不同的载荷下, 不同尺寸的石墨烯相对硼烯滑动时界面间的势能起伏
Figure 5. Influence of graphene size on Pb under different load
表 1 Lennard-Jones势函数参数表
Table 1. Parameters for Lennard-Jones potential.
模型 原子 σ/nm ε/kJ·mol–1 Graphene/h-BN C—B 0.343 0.329 C—N 0.338 0.407 Graphene/Borophene C—B 0.343 0.329 
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[1] Iijima S 1991 Nature 354 56
Google Scholar
[2] Qian D, Wagner G J, Liu W K, Yu M F, Ruoff R S 2002 Appl. Mech. Rev. 55 495
Google Scholar
[3] Bigdeli M B, Fasano M 2017 Int. J. Therm. Sci. 117 98
Google Scholar
[4] Fasano M, Bigdeli M B 2018 Heat Transfer Eng. 39 1686
[5] 白清顺, 沈荣琦, 何欣, 刘顺, 张飞虎, 郭永博 2018 67 030201
Google Scholar
Bai Q S, Shen R Q, He X, Liu S, Zhang F H, Guo Y B 2018 Acta Phys. Sin. 67 030201
Google Scholar
[6] Spitalsky Z, Tasis D, Papagelis K, Galiotis C 2010 Prog. Polym. Sci. 35 357
Google Scholar
[7] Zheng X, Gao L, Yao Q, Li Q, Zhang M, Xie X, Qiao S, Wang G, Ma T, Di Z 2016 Nat. Commun. 7 13204
Google Scholar
[8] Guo Y, Guo W, Chen C 2007 Phys. Rev. B 76 155429
Google Scholar
[9] Lee C, Li Q, Kalb W, Liu X Z, Berger H, Carpick R W, Hone J 2010 Science 328 76
Google Scholar
[10] Li S, Li Q, Carpick R W, Gumbsch P, Liu X Z, Ding X, Sun J, Li J 2016 Nature 539 541
Google Scholar
[11] Ihara S, Itoh S, Kitakami J I 1993 Phys. Rev. B 48 5643
Google Scholar
[12] Ko J H, Kwon S, Byun I S, Choi J S, Park B H, Kim Y H, Park J Y 2013 Tribol. Lett. 50 137
Google Scholar
[13] Li R, Wang S, Peng Q 2018 Nanoscale Res. Lett. 13 138
Google Scholar
[14] Li R, Song C 2018 Crystals 8 167
Google Scholar
[15] Berman D, Deshmukh S A, Sankaranarayanan S K R S, Erdemir A, Sumant A V 2015 Science 348 1118
Google Scholar
[16] Volodin A, Buntinx D, Ahlskog M, Fonseca A, Nagy J B, Van Haesendonck C 2004 Nano Lett. 4 1775
Google Scholar
[17] Daraio C, Nesterenko V F, Jin S, Wang W, Rao A M 2006 J. Appl. Phys. 100 064309
Google Scholar
[18] Coluci V R, Fonseca A F, Galvao D S, Daraio C 2008 Phys. Rev. Lett. 100 086807
Google Scholar
[19] Leven I, Krepel D, Shemesh O, Hod O 2013 J. Phys. Chem. Lett. 4 115
[20] Wang L F, Ma T B, Hu Y Z, Zheng Q, Wang H, Luo J 2014 Nanotechnology 25 385701
Google Scholar
[21] Spear J C, Ewers B W, Batteas J D 2015 Nano Today 10 301
Google Scholar
[22] 刘忠范 2016 物理化学学报 32 1053
Google Scholar
Liu Z F 2016 Acta Phys.-Chim. Sin. 32 1053
Google Scholar
[23] Zhang Z, Penev E S, Yakobson B I 2017 Chem. Soc. Rev. 46 6746
Google Scholar
[24] 郭泽堃, 田颜, 甘海波, 黎子娟, 张彤, 许宁生, 陈军, 陈焕君, 邓少芝, 刘飞 2017 66 217702
Google Scholar
Guo Z K, Tian Y, Gan H B, Li Z J, Zhang T, Xu N S, Chen J, Chen H J, Deng S Z, Liu F 2017 Acta Phys. Sin. 66 217702
Google Scholar
[25] 程鹏, 陈岚, 吴克辉 2017 物理 46 214
Google Scholar
Cheng P, Chen L, Wu K H 2017 Physics 46 214
Google Scholar
[26] Crisafulli A, Khodayari A, Mohammadnejad S, Fasano M 2018 Crystals 8 149
Google Scholar
[27] Ren M, Liu Y, Liu J Z, Wang L, Zheng Q 2016 J. Mech. Phys. Solids 88 83
Google Scholar
[28] Cui Z, Guo J G 2016 AIP Adv. 6 125110
Google Scholar
[29] Ruoff R S, Hickman A P 1993 J. Phys. Chem. 97 2494
Google Scholar
[30] Wang LF, Ma TB, Hu YZ, Wang H 2012 Phys. Rev. B 86 125436
Google Scholar
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