Ni原子链填充碳纳米管的能量、电子结构和磁性的第一性原理计算

李姝丽; 张建民

doi:10.7498/aps.60.078801

摘要

在广义梯度近似(GGA)下,利用密度泛函理论(DFT)框架下的第一性原理投影缀加波(PAW)赝势方法,研究了单根Ni原子链填充扶手椅型(n,n)(5≤n≤9)单壁碳纳米管的能量、电子结构和磁性.结果表明(5,5)碳纳米管直径过小排斥Ni原子链的插入,(6,6)碳纳米管是容纳Ni原子链的最小碳纳米管,特别是Ni原子链位于其中心轴线上时的形成能最低.以Ni@(6,6)和Ni@(7,7)系统为例,计算并分析了其自旋极化能带结构,电子总态密度,分波态密度和磁性,发现Ni原子的3d态电子

关键词:

Abstract

In the generalized gradient approximation (GGA), energies, electronic structures and magnetic properties have been investigated for a single Ni atomic chain encapsulated in an armchair single-wall (n,n) carbon nanotubes (5≤n≤9) by using the first-principles projector augmented wave (PAW) potential within the density function theory (DFT) framework. The results show that the (5,5) tube is too narrow to wrap a Ni atomic chain, but the (6,6) tube is the smallest one to wrap a Ni atomic chain, especially at its central axis due to the lowest formation energy. The analyses of the spin-polarized band structures, total density of states (DOS), partial density of states (PDOS) and the magnetic moment of Ni@(6,6) and Ni@(7,7) systems show that the 3d states of Ni atom play determinant rales in DOS at the Fermi level, and the broader carbon nanotubes restrict slightly the magnetic moment of Ni atomic chain compared with with the narrower ones.

Keywords:

作者及机构信息

李姝丽²,
张建民¹

(1)陕西师范大学物理学与信息技术学院,西安 710062; (2)陕西师范大学物理学与信息技术学院,西安 710062;西安文理学院物理系,西安 710065

基金项目: 国家重点基础研究发展计划(973)(批准号:2004CB619302),国家自然科学基金(批准号:51071098)和西安文理学院中青年科研基金(批准号:kyc201008)资助的课题.

Authors and contacts

Li Shu-Li²,
Zhang Jian-Min¹

(1)College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China; (2)College of Physics and Information Technology, Shaanxi Normal University, Xi'an 710062, China;Department of Physics,Xian University of Arts and Science, Xi’an 710065,China

参考文献

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[29]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[30]	Zhang J M, Du X J, Wang S F, Xu K W 2009 Chin. Phys. B 18 5468
[31]	Jo C, Kim C, Lee Y H 2002 Phys. Rev. B 65 035420

施引文献

[1]	Iijima S 1991 Nature 354 56
[2]	Falvo M R, Clary G J, Taylor R M, Chi V, Brooks F P, Jr Washburn S, Superfine R 1997 Nature 389 582
[3]	Liu H X, Zhang H M, Hu H Y, Song J X 2009 Chin. Phys. B 18 734
[4]	Ni M Y, Wang X L, Zeng Z 2009 Chin. Phys. B 18 357
[5]	Long Y Z, Li M M, Sui W M, Kong Q S, Zhang L 2009 Chin. Phys. B 18 1221
[6]	Wang Y, Wu Q, He X J, Zhang S Q, Zhuang L L 2009 Chin. Phys. B 18 1801
[7]	Wang Y J, Wang L D, Yang M, Liu G Q, Yan C 2010 Acta Phys. Sin. 59 4950 (in Chinese) [王益军、王六定、杨敏、刘光清、严诚 2010 59 4950]
[8]	Xu H, Xiao J, Ouyang F P 2010 Acta Phys. Sin. 59 4186 (in Chinese) [徐慧、肖金、欧阳方平 2010 59 4186]
[9]	Zhang Y, Wen B, Song X Y, Li T J 2010 Acta Phys. Sin. 59 3583 (in Chinese) [张宇、温斌、宋肖阳、李廷举 2010 59 3583]
[10]	Wang W, Zhang K W, Meng L J, Li Z Q, Zuo X Y, Zhong J X 2010 Acta Phys. Sin. 59 2672 (in Chinese) [王伟、张凯旺、孟利军、李中秋、左学云、钟建新 2010 59 2627]
[11]	Yang T Z, Luo S Z 2010 Acta Phys. Sin. 59 447 (in Chinese) [杨通在、罗顺忠 2010 59 447]
[12]	Zhang L J, Hu H F, Wang Z Y, Wei Y, Jia J F 2010 Acta Phys. Sin. 59 527 (in Chinese) [张丽娟、胡慧芳、王志勇、魏燕、贾金凤 2010 59 527]
[13]	Saito R, Dresselhaus G, Dresselhaus M S 1998 Physical Properties of Carbon Nanotubes (London: ImperialCollege Press)
[14]	Dresselhaus M S, Dresselhaus G, Eklum P C 1996 Science of Fullerenes and Carbon Nanotubes (New York: Academic Press)
[15]	Bachtold A, Strunk C, Salvetat J P, Bonard J M, Forró L, Nussbaumer T, Schnenberger C 1999 Nature 397 673
[16]	Kang Y J, Choi J, Moon C Y, Chang K J 2005 Phys. Rev. B 71 115441
[17]	Grobert N, Hsu W K, Zhu Y Q, Hare J P, Kroto H W, Walton D R M, Terrones M, Terrones H, Redlich P H, Rühle M, Escudero R, Morales F 1999 Appl. Phys. Lett. 75 3363
[18]	Tsang S C, Chen Y K, Harris P J F, Green M L H 1994 Nature 372 159
[19]	Guerret-Piécourt C , Le Bouar Y, Lolseau A, Pascard H 2002 Nature 372 761
[20]	Rao C N R, Sen R, Satishkumar B C, Govindaraj A 1998 Chem. Commun. 15 1525
[21]	Satishkumar B C, Govindaraj A, Vanitha PV, Raychaudhuri A K, Rao C N R 2002 Chem. Phys. Lett. 362 301
[22]	Che R C, Peng L M, Duan X F, Chen O, Liang X L 2004 Adv. Mater. 16 401
[23]	Kresse G, Hafner J 1993 Phys. Rev. B 47 558
[24]	Kresse G, Hafner J 1994 Phys. Rev. B 49 14251
[25]	Kresse G, Furthmüller J 1996 Comput. Mater. Sci. 6 15
[26]	Kresse G, Furthmüller J 1996 Phys. Rev. B 54 11169
[27]	Kresse G, Joubert D 1999 Phys. Rev. B 59 1758
[28]	Perdew J, Burke K, Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
[29]	Monkhorst H J, Pack J D 1976 Phys. Rev. B 13 5188
[30]	Zhang J M, Du X J, Wang S F, Xu K W 2009 Chin. Phys. B 18 5468
[31]	Jo C, Kim C, Lee Y H 2002 Phys. Rev. B 65 035420

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