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利用第一性原理研究InAs双壁管状团簇及其双壁纳米管的几何结构、 稳定性和电子特性. 几何结构分析表明, In(3pk+4p)/2As(3pk+4p)/2 (p=6,8,10, k=3,4,···,11) 双壁管状团簇的几何构型符合欧拉公式,并得到In(3pk+4p)/2As(3pk+4p)/2双壁管状团簇及(m,n)@(2m,2n) (m=n=3,4,5) 型InAs纳米管的管径公式. 电子特性的计算结果表明: [6,k]@[12,k+2]型管状团簇和(3,3)@(6,6)型纳米管稳定性最高; 利用前线轨道随尺寸的变化规律, 得到InAs双壁管状团簇的生长机理, 阐明实验合成InAs纳米管的微观机理; 态密度和能带研究结果表明, InAs双壁管状团簇及双壁纳米管都具有半导体特性.The structure evolutions and electronic properties of InAs Double-Walled tubelike clusters and nanotubes are studied by first-principles theory. Tubelike clusters, In(3pk+4p)/2As(3pk+4p)/2 (p=6, 8, 10, k=3-11), and the counterpart nanotubes, (m,n)@(2m,2n) (m=n=3,4,5), are analyzed. All geometric structures of clusters and nanotubes are optimized by using density functional theory with generalized gradient approximation, and they obey the Euler formula. The tube diameter formula is obtained. Size-dependent properties of clusters and nanotubes, such as binding energy, HOMO-LUMO gaps, density of state and energy band structures are calculated and discussed. The results show that both [6,k]@[12,k+2] and (3,3)@(6,6) possess relatively high stabilities in the corresponding systems. They also explain why the long and stable tublike clusters can be successfully obtined, and why InAs nanotubes can be synthesized experimentally. All of the double-walled tubelike clusters and nanotubes possess the characteristics of semiconductor.
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Keywords:
- double-walled tubelike cluster /
- double-walled nanotube /
- tube-diameter formula /
- density of state
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[28] Aurora C, Anil K K, Ruth F, Ravindra P 2002 J. Phys. Chem. B 106 1940
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[35] Sun W F, Zhao L C 2011 Physica E 43 1099
-
[1] Ajayanl P M, Zhou O Z 2001 Carbon Nanotubes (Berlin Heidelberg: Springer-Verlag) p391
[2] Guo L J, Zheng X H, Liu C S, Zeng Z 2010 arXiv: 1007.1495v1 [cond-mat.mes-hall]
[3] Seeger T, Redlieh P K , Rhle M 2000 Adv. Mater. 12 279
[4] Li Y, Xie S, Wei B, Lian G, Zhou W, Tang D, Zou X, Liu Z, Wang G 2001 Solid State Commun. 119 51
[5] Li Y B, Xie S S, Zou X P ,Tang D S, Liu Z Q, Zhou W Y ,Wang G 2001 J. Cryst. Growth 223 125
[6] Zhang X J, Zhao M W, He T, Li W F, Lin X H, Wang Z H, Xi Z X ,Liu X D, Xia Y Y 2008 Solid State Commun. 147 165
[7] Yang J H, Gong J, Fan H G, Yang L L, Zhang Y J, Zseb K O, Chen G 2004 Chem. Res. Chin. Uni. 20 747
[8] Xu Z, Golberg D, Bandoa Y 2009 Chem. Phys. Lett. 480 110
[9] Wang J L, Gu Y L, Zhang G W, Zhang Z H 2010 J. Nanomater. 2010 6
[10] Yoshioka M, Takahashi N, Nakamara T 2004 Mater. Chem. Phys. 86 74
[11] Chen G X, Zhang Y, Wang D D, Zhang J M 2010 J. Mol. Struct. 956 77
[12] Louail L, Maouche D, Hachemi A 2006 Mater. Lett. 60 3269
[13] Bolshakova I, Kost Y, Makido O, Shurygin F 2008 J. Cryst. Growth 310 2254
[14] Wernersson L E, Lind E, Lembke J, Martinsson B, Seifert W 2005 J. Cryst. Growth 280 81
[15] Mohan P, Motohisa J, Fukui T 2006 Appl. Phys. Lett. 88 013110
[16] Costales A, Kandalam A K, Franco R, Pandey R 2002 J. Phys. Chem. B 106 1940
[17] Costales A, Pandey R 2002 Chem. Phys. Lett. 362 210
[18] Liu Z F, Zhu H , Chen H, Liu L 2011 Acta Phys. -Chim. Sin. 27 2079 (in Chinese) [刘志峰, 祝恒江, 陈杭, 刘立仁 2011 物理化学学报 27 2079]
[19] Mildred S, Avouris D P 2001 Carbon Nanotubes (Berlin Heidelberg:Springer-Verlag ) p1
[20] Mildred S, Dresselhaus, Endo M 2001 Carbon Nanotubes (Berlin Heidelberg: Springer-Verlag ) p11
[21] Dai H J 2001 Carbon Nanotubes (Berlin Heidelberg: Springer-Verlag ) p29
[22] Wei J Q, Zhang X F, Wang K L 2006 Carbon Nanotube Macrostructures (1stEd.)(Beijing: Tisnghua University press) p4 (in Chinese) [韦进全, 张先锋, 王昆林 2006 碳纳米管宏观体(第一版)(北京: 清华大学出版社) 第4页]
[23] Riichiro S, Kataura H 2001 Carbon Nanotubes (Berlin Heidelberg: Springer-Verlag) p213
[24] Tomioka K, Mohan P, Noborisaka 2007 J. Crys. Grow. 298 644
[25] Xu Y G, Ji D, Shen X Y, Wang X L, Li J M 2006 Chin. Phys. Lett. 23 1757
[26] Costales A, Kandalam A K, Franco R, Pandey R 2002 J. Phys. Chem. B 106 1709
[27] Costales A, Pandey R 2002 Chem. Phys. Lett. 362 210
[28] Aurora C, Anil K K, Ruth F, Ravindra P 2002 J. Phys. Chem. B 106 1940
[29] Mohan P, Motohisa J, Fukui T 2006 Appl. Phys. Lett. 88 133105
[30] Bjork M T, Ohlsson B J, Sass T, Peersson A I, Thelander C, Magnusson M H, Deppert K, Wallenberg L R, Samuelson L 2002 Appl. Phys. Lett. 80 1058
[31] Liu J J 2010 Acta Phys. Sin. 59 6466 (in Chinese) [刘建军 2010 59 6466]
[32] Zhang S L, Zhang Y H, Huang S P, Liu H, Tian H P 2010 Chem. Phys. Lett.498 172
[33] Zhang L L， Han P D, Zhang C L, Dong M H, Yang Y Q, Gu X Y 2011 Acta Phys. -Chim. Sin. 27 1609 (in Chinese) [张莉莉, 韩培德, 张彩丽, 董明慧, 杨艳青, 古向阳 2011 物理化学学报 27 1069]
[34] Chen G D, Wang L D, Zhang J Q, Cao D C, An B, Ding F C, Liang J K 2008 Acta Phys. Sin. 57 7164 (in Chinese) [陈国栋, 王六定, 张教强, 曹得财, 安博, 丁富才, 梁锦奎 2008 57 7164]
[35] Sun W F, Zhao L C 2011 Physica E 43 1099
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