采用蒙特卡罗方法研究了碳纳米管生长初期"碳帽"的形成过程,并且考察了碳原子的添加速率对其形成过程的影响.模拟在立方元胞中进行,先随机放置一个金属团簇和一些碳原子形成共熔体,然后在距离共熔体表面0.6 nm处释放碳原子.模拟结果表明,碳原子首先吸附在金属团簇的表面,然后扩散到团簇中.当碳原子在团簇中的浓度达到饱和后,在镍团簇的另一侧析出,形成"碳帽"结构.碳原子的添加速率太快,不利于形成碳帽,甚至形不成"碳帽".
参考文献
| [1] | 李霞,马希骋,李士同,温树林.碳纳米管研究的最新进展[J].材料导报,2003(z1):13-17. |
| [2] | 胡平安;王贤保;刘云圻 等.[J].炭素材料,2003,13(01):8. |
| [3] | Shibuta Y.;Maruyama S. .Molecular dynamics simulation of formation process of single-walled carbon nanotubes by CCVD method[J].Chemical Physics Letters,2003(3-4):381-386. |
| [4] | Ding F;Rosen A;Bolton K .The role of the catalytic particle temperature gradient for SWNT growth from small particles[J].Chemical Physics Letters,2004(4-6):309-313. |
| [5] | Esfaijani K;Gorjizadeh N;Nasrollahi Z .[J].Computational Materials Science,2006,36(1-2):117. |
| [6] | 李瑞芳,尚贞锋,许秀芳,王贵昌.扶手椅型单壁碳纳米管生长机理的研究[J].物理化学学报,2006(11):1388-1392. |
| [7] | Grujicic M.;Cao G.;Gersten B. .An atomic-scale analysis of catalytically-assisted chemical vapor deposition of carbon nanotubes[J].Materials Science & Engineering, B. Solid-State Materials for Advanced Technology,2002(2/3):247-259. |
| [8] | Andriotis AN.;Froudakis G.;Menon M. .Catalytic action of Ni atoms in the formation of carbon nanotubes: A molecular dynamics study[J].Physical review letters,2000(15):3193-3196. |
| [9] | Ren W C;Li F;Cheng H M .[J].Journal of Physical Chemistry B,2006,110(34):16941. |
| [10] | Tersoff J .[J].Physical Review Letters,1988,61(25):2879. |
| [11] | Tersoff J .[J].Physical Review B:Condensed Matter,1989,39(08):5566. |
| [12] | Tersoff J .[J].Physical Review B:Condensed Matter,1988,37(12):6991. |
| [13] | Tersoff J .[J].Physical Review Letters,1986,56(06):632. |
| [14] | Brenner D W .[J].Physical Review B:Condensed Matter,1990,42(15):9458. |
| [15] | 李峰,白朔,郑宏,周龙光,成会明.Tersoff-Brenner势函数在纳米碳管研究中的应用[J].新型炭材料,2001(02):73-78. |
| [16] | Esfaijani K;Gorjizadeh N;Nasrollahi Z .[J].Computational Materials Science,2006,36:117. |
| [17] | Fan X;Buczko R;Puretzky A A et al.[J].Physical Review Letters,2003,90(14):145501. |
| [18] | Lee Y H .[J].Journal of the Korean Physical Society,1997,31:263. |
| [19] | Lee YH;Kim SG;Tomanek D;JEONBUK NATL UNIV SEMICOND PHYS RES CTR JEONJU 561756 SOUTH KOREA. .Catalytic growth of single-wall carbon nanotubes: An ab initio study[J].Physical review letters,1997(12):2393-2396. |
| [20] | Qi H;Yuan D H J;Liu J .[J].Physical Chemistry C,2007,111(17):6158. |
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