铁原子吸附联苯烯单层电子结构的第一性原理

吴洪芬; 冯盼君; 张烁; 刘大鹏; 高淼; 闫循旺

doi:10.7498/aps.71.20211631

摘要

联苯烯单层由碳原子的四元、六元和八元环组成, 具有与石墨烯相似的单原子层结构. 2021年5月, Science首次报道了该材料的实验合成, 引起了科研工作者的极大关注. 基于第一性原理的密度泛函方法, 研究了铁原子在联苯烯单层的吸附构型并分析了其电子结构. 结构优化、吸附能和分子动力学的计算表明, 联苯烯单层的四元环空位是铁原子最稳定的吸附位点, 吸附能可达1.56 eV. 电子态密度计算表明铁3d电子与碳的2p电子有较强的轨道杂化, 同时电荷转移计算显示铁原子向近邻碳原子转移的电荷约为0.73个电子, 说明联苯烯单层与吸附的铁原子之间形成了稳定的化学键. 另外, 铁原子吸附于联苯烯单层后体系显磁性, 铁原子上局域磁矩大小约为 1.81 μ_B, 方向指向面外. 因此, 本文确认了联苯烯单层是比石墨烯更好的铁原子吸附载体且体系有磁性, 这为研究吸附材料的电磁、输运、催化等特性提供了新的平台.

关键词:

Abstract

Biphenylene monolayer is composed of four-, six- and eight-membered carbon rings and has a monatomic layer structure similar to graphene. It was synthesized in experiment recently and reported in Science in May 2021, which has attracted considerable attention in the research field of two-dimensional materials. By the density functional method of the first principle, we study the adsorption configuration of Fe atoms on biphenylene monolayer and analyze its electronic structure. The calculation of structural optimization, adsorption energy and molecular dynamics show that the biphenylene monolayer is a good matrix of Fe atoms. For Fe atoms, the hollow site in the four-membered ring of the biphenylene monolayer is the most stable adsorption site, and the adsorption energy can reach 1.56 eV. The calculation of charge transfer and density of states show that a stable bond can be formed between biphenylene monolayer and Fe atoms, and 0.73 electron is transferred from Fe atom to the neighbored carbon atom. After Fe atom being absorbed, biphenylene monolayer is magnetic, and the magnetic moment of Fe atom is about 1.81 ${\mu}_{\mathrm{B}}$ and points out of the plane. Compared with graphene, biphenylene monolayer adsorbs Fe atoms more stably, which provides a new platform for studying the electromagnetic, transport and catalytic properties of two-dimensional materials with adatoms.

Keywords:

作者及机构信息

1.
曲阜师范大学物理工程学院, 曲阜　273165

2.
宁波大学物理科学与技术学院物理系, 宁波　 315211

通信作者: 闫循旺, yanxunwang@163.com

基金项目: 国家自然科学基金(批准号: 11974207, 11974194, 11474004)和山东省重大基础研究项目(批准号: ZR2021ZD01)资助的课题

Authors and contacts

1.
School of Physics and Physical Engineering, Qufu Normal University, Qufu 273165, China

2.
Department of Physics, School of Physical Science and Technology, Ningbo University, Ningbo 315211, China

Corresponding author: Yan Xun-Wang, yanxunwang@163.com

Funds: Project supported by the National Natural Science Foundation of China (Grant Nos. 11974207, 11974194, 11474004) and the Major Basic Program of Natural Science Foundation of Shandong Province, China (Grant No. ZR2021ZD01).

文章全文 : translate this paragraph

参考文献

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[3]	Zhang R S, Jiang X W 2019 Front. Phys. 14 13401 Google Scholar
[4]	Tang C, Kour G, Du A J 2019 Chin. Phys. B 28 107306 Google Scholar
[5]	Liu D P, Zhang S, Gao M, Yan X W, Xie Z Y 2021 Appl. Phys. Lett. 118 223104 Google Scholar
[6]	Liu D P, Zhang S, Gao M, Yan X W 2021 Phys. Rev. B 103 125407 Google Scholar
[7]	Liu D P, Feng P J, Gao M, Yan X W 2021 Phys. Rev. B 103 155411 Google Scholar
[8]	Baughman R H, Eckhardt H, Kertesz M 1987 J. Chem. Phys. 87 6687 Google Scholar
[9]	Narita N, Nagai S, Suzuki S, Nakao K 1998 Phys. Rev. B 58 11009 Google Scholar
[10]	Long M Q, Tang L, Wang D, Li Y L, Shuai Z G 2011 ACS Nano. 5 2593 Google Scholar
[11]	Li G X, Li Y L, Liu H B, Guo Y B, Li Y J, Zhu D B 2010 Chem. Commun. 46 3256 Google Scholar
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[22]	Zhu H Y, Balaban A T, Klein D J, Zivkovic T P 1994 J. Chem. Phys. 101 5281 Google Scholar
[23]	Wang X Q, Li H D, Wang J T 2012 Phys. Chem. Chem. Phys. 14 11107 Google Scholar
[24]	Liu Y, Wang G, Huang Q S, Guo L W, Chen X L 2012 Phys. Rev. Lett. 108 225505 Google Scholar
[25]	Su C, Jiang H, Feng J 2013 Phys. Rev. B 87 075453 Google Scholar
[26]	Tang C P, Xiong S J 2012 AIP Adv. 2 042147 Google Scholar
[27]	Nulakani N V R, Kamaraj M, Subramanian V 2015 RSC Adv. 5 78910 Google Scholar
[28]	Wang X Q, Li H D, Wang J T 2013 Phys. Chem. Chem. Phys. 15 2024 Google Scholar
[29]	Wang Z H, Zhou X F, Zhang X M, Zhu Q, Dong H F, Zhao M W, Oganov A R 2015 Nano Lett. 15 6182 Google Scholar
[30]	Pereira L F C, Mortazavi B, Makaremi M, Rabczuk T 2016 RSC Adv. 6 57773 Google Scholar
[31]	Chopra S 2016 RSC Adv. 6 89934 Google Scholar
[32]	Li Q D, Li Y, Chen Y, Wu L L, Yang C F, Cui X L 2018 Carbon 136 248 Google Scholar
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[35]	Li X X, Yang J L 2016 Natl. Sci. Rev. 3 365 Google Scholar
[36]	Yang W J, Gao Z Y, Liu X S, Ma C Z, Ding X L, Yan W P 2019 Fuel 243 262 Google Scholar
[37]	Krasheninnikov A V, Lehtinen P O, Foster A S, Pyykko P, Nieminen R M 2009 Phys. Rev. Lett. 102 126807 Google Scholar
[38]	Peng Y, Lu B Z, Chen S W 2018 Adv. Mater. 30 1801995 Google Scholar
[39]	Luo X, Wei W Q, Wang H J, Gu W L, Kaneko T, Yoshida Y, Zhao X, Zhu C Z 2020 Nano-Micro. Lett. 12 163 Google Scholar
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[41]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558 Google Scholar
[42]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[43]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[44]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[45]	Cococcioni M, Gironcoli S D 2005 Phys. Rev. B 71 035105 Google Scholar
[46]	Grimme S 2006 J. Comp. Chem. 27 1787 Google Scholar
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[48]	Zanella I, Fagan S B, Mota R, Fazzio A 2008 J. Phys. Chem. C 112 9163 Google Scholar
[49]	Henkelman G, Arnaldsson A, Jónsson H 2006 Comput. Mater. Sci. 36 354 Google Scholar
[50]	Sun Y J, Zhuo Z W, Wu X J, Yang J L 2017 Nano Lett. 17 2771 Google Scholar
[51]	Zhuang H L, Xie Y, Kent P R C, Ganesh P 2015 Phys. Rev. B 92 035407 Google Scholar
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施引文献

图 1 (a)石墨烯和(b)联苯烯单层及其需考虑的吸附位点; (c), (f); (d), (g); (e), (h) 分别是铁原子吸附于联苯烯单层四、六和八元环空位(H位点)的俯视图及侧视图

Fig. 1. (a) and (b) Graphene and biphenene networks and the adsorption sites of Fe atoms; (c) and (f), (d) and (g), (e) and (h) are top and side views of Fe atoms on the top of 4-, 6-, and 8-membered ring (H sites) of biphenene networks, respectively.

下载: 全尺寸图片幻灯片

图 2 (a), (b)和(c)是在1000 K下, 铁原子分别吸附于联苯烯单层的四、六和八元环后能量随时间的演化曲线; (d) 在1000 K下, 铁原子在八元环空位的运动情况

Fig. 2. (a), (b) and (c) Time evolution curves of the energy of Fe atoms adsorbed on the 4-, 6- and 8-membered rings of the biphenene network at 1000 K, respectively; (d) motion of iron atom absorbed on hollow site of 8-membered ring at 1000 K.

下载: 全尺寸图片幻灯片

图 3 (a), (b); (c), (d); (e), (f)分别是铁原子吸附于联苯烯单层四、六、八元环空位(H位点)情况下的差分电荷俯视图及侧视图

Fig. 3. (a), (b); (c), (d); (e), (f) are top and side views of differential charge when Fe atoms are adsorbed on top of 4-, 6- and 8-membered ring (H sites) of biphenene networks, respectively.

下载: 全尺寸图片幻灯片

图 4 (a)石墨烯和(b)联苯烯单层的能带及态密度图(费米能级设为0 eV)

Fig. 4. Energy band and density of states of (a) graphene and (b) biphenene network. The Fermi energy is set to zero.

下载: 全尺寸图片幻灯片

图 5 铁原子吸附于联苯烯单层四元环空位时的投影态密度图(费米能级为零)　(a), (c) GGA计算; (b), (d) GGA + U计算

Fig. 5. Projected density of states of Fe atoms adsorbed on the top of 4-membered ring of biphenene network: (a) and (c) GGA calculations; (b) and (d) GGA + U calculations. The Fermi energy is set to zero.

下载: 全尺寸图片幻灯片

图 6 联苯烯单层均匀吸附铁原子后的几种磁序结构 (a)铁磁(FM); (b) 共线反铁磁序一(Coll-I); (c) 共线反铁磁序二(Coll-II); , (d) 奈尔反铁磁序(Nèel)

Fig. 6. Sketches of several magnetic orders in Fe-adsorbed biphenene monolayer: (a) Ferromagnetic order; (b) collinear anti-ferromagnetic order I; (c) collinear anti-ferromagnetic order II; (d) Nèel antiferromagnetic order.

下载: 全尺寸图片幻灯片

图 7 自洽计算(蓝线)和非自洽计算(红线)铁原子d电子数对Hubbard U的响应.

Fig. 7. Response of d electron number of Fe atom adsorbed on biphenene network to Hubbard U in self-consistent and non-self-consistent calculations.

下载: 全尺寸图片幻灯片

表 1 铁原子吸附在石墨烯和联苯烯单层各位点的吸附能

Table 1. Adsorption energy of Fe atom adsorbed on each point of graphene and biphenene.

吸附位点	吸附能/eV	吸附位点	吸附能/eV
石墨烯H	0.84	联苯烯单层B₁	1.29
石墨烯B	0.28	联苯烯单层B₂	1.16
石墨烯T	0.16	联苯烯单层B₃	0.88
联苯烯单层H₁	1.56	联苯烯单层B₄	0.88
联苯烯单层H₂	1.53	联苯烯单层T₁	0.94
联苯烯单层H₃	1.12	联苯烯单层T₂	0.96

下载: 导出CSV

表 2 铁原子吸附联苯烯单层不同磁序下的能量

Table 2. Energies of Fe atom adsorbed biphenene layer in various magnetic orders.

	FM/eV	Coll-I/eV	Coll-II/eV	Nèel/eV
GGA	–230.673	–230.309	–230.599	–230.683
GGA + U	–222.790	–222.799	–223.818	–224.042

下载: 导出CSV

map

[1]	Novoselov K S, Geim A K, Morozov S V, Jiang D, Zhang Y, Dubonos S V, Grigorieva I V, Firsov A A 2004 Science 306 666 Google Scholar
[2]	Fan Q T, Yan L H, Tripp M W, Krejci O, Dimosthenous S, Kachel S R, Chen M, Foster A S, Koert U, Liljeroth P, Gottfried J M 2021 Science 372 852 Google Scholar
[3]	Zhang R S, Jiang X W 2019 Front. Phys. 14 13401 Google Scholar
[4]	Tang C, Kour G, Du A J 2019 Chin. Phys. B 28 107306 Google Scholar
[5]	Liu D P, Zhang S, Gao M, Yan X W, Xie Z Y 2021 Appl. Phys. Lett. 118 223104 Google Scholar
[6]	Liu D P, Zhang S, Gao M, Yan X W 2021 Phys. Rev. B 103 125407 Google Scholar
[7]	Liu D P, Feng P J, Gao M, Yan X W 2021 Phys. Rev. B 103 155411 Google Scholar
[8]	Baughman R H, Eckhardt H, Kertesz M 1987 J. Chem. Phys. 87 6687 Google Scholar
[9]	Narita N, Nagai S, Suzuki S, Nakao K 1998 Phys. Rev. B 58 11009 Google Scholar
[10]	Long M Q, Tang L, Wang D, Li Y L, Shuai Z G 2011 ACS Nano. 5 2593 Google Scholar
[11]	Li G X, Li Y L, Liu H B, Guo Y B, Li Y J, Zhu D B 2010 Chem. Commun. 46 3256 Google Scholar
[12]	Song Q, Wang B, Deng K, Feng X L, Wagner M, Gale J D, Mullen K, Zhi L J 2013 J. Mater. Chem. C 1 38
[13]	Liu W, Miao M S, Liu J Y 2015 RSC Adv. 5 70766 Google Scholar
[14]	Hudspeth M A, Whitman B W, Barone V, Peralta J E 2010 ACS Nano. 4 4565 Google Scholar
[15]	Karaush N N, Bondarchuk S V, Baryshnikov G V, Minaeva V A, Sun W H, Minaev B F 2016 Rsc Adv. 6 49505 Google Scholar
[16]	Konstantinova E, Dantas S O, Barone P M V B 2006 Phys. Rev. B 74 35417 Google Scholar
[17]	Zhang S H, Zhou J, Wang Q, Chen X S, Kawazoe Y, Jena P 2015 Proc. Natl. Acad. Sci. U.S.A. 112 2372 Google Scholar
[18]	Mandal B, Sarkar S, Pramanik A, Sarkar P 2013 Phys. Chem. Chem. Phys. 15 21001 Google Scholar
[19]	Deza M, Fowler P W, Shtogrin M, Vietze K 2000 J. Chem. Inf. Comput. Sci. 40 1325 Google Scholar
[20]	Terrones H, Terrones M, Hernandez E, Grobert N, Charlier J C, Ajayan P M 2000 Phys. Rev. Lett. 84 1716 Google Scholar
[21]	Bucknum M J, Castro E A 2008 Solid State Sci. 10 1245 Google Scholar
[22]	Zhu H Y, Balaban A T, Klein D J, Zivkovic T P 1994 J. Chem. Phys. 101 5281 Google Scholar
[23]	Wang X Q, Li H D, Wang J T 2012 Phys. Chem. Chem. Phys. 14 11107 Google Scholar
[24]	Liu Y, Wang G, Huang Q S, Guo L W, Chen X L 2012 Phys. Rev. Lett. 108 225505 Google Scholar
[25]	Su C, Jiang H, Feng J 2013 Phys. Rev. B 87 075453 Google Scholar
[26]	Tang C P, Xiong S J 2012 AIP Adv. 2 042147 Google Scholar
[27]	Nulakani N V R, Kamaraj M, Subramanian V 2015 RSC Adv. 5 78910 Google Scholar
[28]	Wang X Q, Li H D, Wang J T 2013 Phys. Chem. Chem. Phys. 15 2024 Google Scholar
[29]	Wang Z H, Zhou X F, Zhang X M, Zhu Q, Dong H F, Zhao M W, Oganov A R 2015 Nano Lett. 15 6182 Google Scholar
[30]	Pereira L F C, Mortazavi B, Makaremi M, Rabczuk T 2016 RSC Adv. 6 57773 Google Scholar
[31]	Chopra S 2016 RSC Adv. 6 89934 Google Scholar
[32]	Li Q D, Li Y, Chen Y, Wu L L, Yang C F, Cui X L 2018 Carbon 136 248 Google Scholar
[33]	Tahara K, Yamamoto Y, Gross D E, Kozuma H, Arikuma Y, Ohta K, Koizumi Y, Gao Y, Shimizu Y, Seki S, Kamada K, Moore J S, Tobe Y 2013 Chem. Eur. J. 19 11251 Google Scholar
[34]	Balaban A T, Rentia C C, Ciupitu E 1968 Rev. Roum. Chim. 13 231
[35]	Li X X, Yang J L 2016 Natl. Sci. Rev. 3 365 Google Scholar
[36]	Yang W J, Gao Z Y, Liu X S, Ma C Z, Ding X L, Yan W P 2019 Fuel 243 262 Google Scholar
[37]	Krasheninnikov A V, Lehtinen P O, Foster A S, Pyykko P, Nieminen R M 2009 Phys. Rev. Lett. 102 126807 Google Scholar
[38]	Peng Y, Lu B Z, Chen S W 2018 Adv. Mater. 30 1801995 Google Scholar
[39]	Luo X, Wei W Q, Wang H J, Gu W L, Kaneko T, Yoshida Y, Zhao X, Zhu C Z 2020 Nano-Micro. Lett. 12 163 Google Scholar
[40]	Wei X Q, Song S J, Wu N N, Luo X, Zheng L R, Jiao L, Wang H J, Fang Q, Hu L, Y, Gu W L, Song W Y, Zhu C Z 2021 Nano Energy 84 105840 Google Scholar
[41]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558 Google Scholar
[42]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169 Google Scholar
[43]	Blöchl P E 1994 Phys. Rev. B 50 17953 Google Scholar
[44]	Perdew J P, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865 Google Scholar
[45]	Cococcioni M, Gironcoli S D 2005 Phys. Rev. B 71 035105 Google Scholar
[46]	Grimme S 2006 J. Comp. Chem. 27 1787 Google Scholar
[47]	Martyna G J, Klein M L, Tuckerman M 1992 J. Chem. Phys. 97 2635 Google Scholar
[48]	Zanella I, Fagan S B, Mota R, Fazzio A 2008 J. Phys. Chem. C 112 9163 Google Scholar
[49]	Henkelman G, Arnaldsson A, Jónsson H 2006 Comput. Mater. Sci. 36 354 Google Scholar
[50]	Sun Y J, Zhuo Z W, Wu X J, Yang J L 2017 Nano Lett. 17 2771 Google Scholar
[51]	Zhuang H L, Xie Y, Kent P R C, Ganesh P 2015 Phys. Rev. B 92 035407 Google Scholar
[52]	Hu W, Wang C, Tan H, Duan H L, Li G N, Li N, Ji Q Q, Lu Y, Wang Y, Sun Z H, Hu F C, Yan W S 2021 Nat. Commun. 12 1854 Google Scholar
[53]	Xu K, Ding H, Lü H F, Chen P Z, Lu X L, Han Cheng H, Zhou T P, Liu S, Wu X J, Wu C Z, Xie Y 2016 Adv. Mater. 28 3326 Google Scholar

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