潘立军,胡行

• 1:郑州大学物理工程学院

摘要(Abstract)：

采用密度泛函及分子动力学理论,对碳纳米管和硼纳米管的热膨胀性能进行了研究.研究发现小管径的硼纳米管具有出较好的反膨胀性能,硼纳米管的反膨胀性能与管径的关系和碳管的结果不同.低温下,硼六边形中心的硼原子的横向振动模式可能是其反膨胀性能的主要原因.小管径的硼纳米管的反膨胀性能可以和碳纳米管的性能相比较,表明小管径的硼纳米管在反膨胀领域具有很高的应用前景.

关键词(KeyWords)： 碳纳米管;硼纳米管;热膨胀;密度泛函理论

Abstract:

Keywords:

基金项目(Foundation): 国家自然科学基金资助项目,编号10874154

作者(Author): 潘立军,胡行

参考文献(References)：

• [1]Lijima S.Helical microtubules of graphitic carbon[J].Nature,1991,354:56-58.
• [2]樊志琴,姚宁,杨仕娥,等.不锈钢衬底碳纳米管薄膜的场发射特性[J].郑州大学学报:理学版,2004,36(2):45-49.
• [3]Yosida Y.High-temperature shrinkage of single-walled carbon nanotube bundles up to 1 600 K[J].J Appl Phys,2000,87(7):3338-3341.
• [4]Maniwa Y,Fujiwara R,Kira H,et al.Thermal expansion of single-walled carbon nanotube(SWNT)bundles:X-ray dif-fraction studies[J].Phys Rev B,2001,64(24):241402.
• [5]Raravikar N R,Keblinski P,Rao A P,et al.Temperature dependence of radial breathing mode raman frequency of sin-gle-walled carbon nanotubes[J].Phys Rev B,2002,66(23):235424.
• [6]Kwon Y K,Berber S,Tománek D.Thermal contraction of carbon fullerenes and nanotubes[J].Phys Rev Lett,2004,92(1):015901.
• [7]Kahaly M U,Waghmare U V.Size dependence of thermal properties of armchair carbon nanotubes:a first-principlesstudy[J].Appl Phys Lett,2007,91(2):023112.
• [8]Kahaly M U,Waghmare U V.Effect of curvature on structures and vibrations of zigzag carbon nanotubes:a first-princi-ples study[J].Bull Mater Sci,2008,31(3):335-341.
• [9]Schelling P K,Keblinski P.Thermal expansion of carbon structures[J].Phys Rev B,2003,68(3):035425.
• [10]Ciuparu D,Klie R F,Zhu Yimei,et al.Synthesis of pure boron single-wall nanotubes[J].J Phys Chem B,2004,108(13):3967-3969.
• [11]Tang Hui,Ismail-Beigi S.Novel precursors for boron nanotubes:the competition of two-center and three-center bondingin boron sheets[J].Phys Rev Lett,2007,99(11):115501.
• [12]Miller J.New sheet structures may be the basis for boron nanotubes[J].J Phys Today,2007,60(11):20-21.
• [13]Yang Xiaobao,Ding Yi,Ni Jun.Ab initio prediction of stable boron sheets and boron nanotubes:structure,stability,andelectronic properties[J].Phys Rev B,2008,77(4):041402.
• [14]Singh A K,Sadrzadeh A,Yakobson B I.Probing properties of boron-tαubes by Ab initio calculations[J].Nano Lett,2008,8(5):1314-1317.
• [15]Pan Lijun,Yang Xiaobao,Zhang Ruiqin,et al.The stability and mechanical properties of boron nanotubes exploredthrough density functional calculations[J].Int J Multiscale Comp Eng,2010,8(2):245-250.
• [16]Ordejón P,Artacho E,Soler J M.Self-consistent order-N density-functional calculations for very large systems[J].PhysRev B,1996,53(16):R10441-R10444.
• [17]Soler J M,Artacho E,Gale J D,et al.The SIESTA method for Ab initio order-N materials simulation[J].J Phys Con-dens Matter,2002,14(11):2745-2779.