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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.
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Keywords:
- Ni atomic chain /
- carbon nanotube /
- electronic structures /
- magnetic properties
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[22] Che R C, Peng L M, Duan X F, Chen O, Liang X L 2004 Adv. Mater. 16 401
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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
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[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 物理学报 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 物理学报 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 物理学报 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 物理学报 59 2627]
[11] Yang T Z, Luo S Z 2010 Acta Phys. Sin. 59 447 (in Chinese) [杨通在、罗顺忠 2010 物理学报 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 物理学报 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, Schnenberger 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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