1. 毕业设计（论文）的内容和要求

课题的基本要求：（1）通过查阅文献，了解该课题的国内外研究现状；（2）学习和掌握有关计算软件的使用；（3）受限于单壁碳纳米管中的钯金铂合金纳米团簇作为研究体系，利用计算机及相关程序对体系进行模拟计算，分析相变成核过程中的热力学、动力学及其结构特征；（4）分析计算结果，撰写毕业论文。

预定完成任务及时间：2016年6月7日

2. 参考文献

[1] 夏文健, 孟., 刘丽, 路庆华. 贵金属纳米粒子修饰碳纳米管的研究. 化学进展. 22 (2010) 2298-2308. [2] 覃世辉. 金属纳米粒子修饰的碳纳米管研究进展. 广东化工. 38 (2011) 62-63. [3] Shi, R., Shao, J., Zhu, X. amp; Lu, X. On the Melting and Freezing of Au-Pt Nanoparticles Confined in Single-Walled Carbon Nanotubes. Journal of Physical Chemistry C. 115 (2011) 2961-2968. [4] Shao, J., Yang, C., Zhu, X. amp; Lu, X. Melting and Freezing of Au Nanoparticles Confined in Armchair Single-Walled Carbon Nanotubes. Journal of Physical Chemistry C. 114 (2010) 2896-2902. [5] Iijima, S. amp; Ichihashi, T. SINGLE-SHELL CARBON NANOTUBES OF 1-NM DIAMETER. Nature. 363 (1993) 603-605. [6] Iijima, S. HELICAL MICROTUBULES OF GRAPHITIC CARBON. Nature. 354 (1991) 56-58. [7] Han, Y., Hu, T. amp; Dong, J. Growth of single-walled gold nanotubes confined in carbon nanotubes, studied by molecular dynamics simulations. Physica E-Low-Dimensional Systems amp; Nanostructures. 47 (2013) 122-127. [8] Guerret-Piecourt, C., Bouar, Y. L., Lolseau, A. amp; Pascard, H. Relation between metal electronic structure and morphology of metal compounds inside carbon nanotubes. Nature. 372 (1994) 761-765. [9] Ge, Y., Fa, W., Zhou, J. amp; Dong, J. Single-walled gold nanotubes grown in carbon nanotubes: Molecular dynamics simulations. Physics Letters A. 374 (2010) 3258-3262. [10] Fantauzzi, D., Bandlow, J., Sabo, L., Mueller, J. E., van Duin, A. C. T. amp; Jacob, T. Development of a ReaxFF potential for Pt-O systems describing the energetics and dynamics of Pt-oxide formation. Physical chemistry chemical physics : PCCP. 16 (2014) 23118-33. [11] Engelmann, Y., Bogaerts, A. amp; Neyts, E. C. Thermodynamics at the nanoscale: phase diagrams of nickel-carbon nanoclusters and equilibrium constants for phase transitions. Nanoscale. 6 (2014) 11981-11987. [12] Chevrier, D. M., Meng, X., Tang, Q., Jiang, D.-e., Zhu, M., Chatt, A. amp; Zhang, P. Impact of the Selenolate Ligand on the Bonding Behavior of Au-25 Nanoclusters. Journal of Physical Chemistry C. 118 (2014) 21730-21737. [13] Badu, S. R., Melnik, R., Paliy, M., Prabhakar, S., Sebetci, A. amp; Shapiro, B. A. Modeling of RNA nanotubes using molecular dynamics simulation. European biophysics journal : EBJ. 43 (2014) 555-64. [14] Akbarzadeh, H. amp; Shamkhali, A. N. Melting behavior of (PdxPt1-x)(n) nanoclusters confined in single-walled carbon nanotubes: a molecular dynamics investigation on the effects of chirality and diameter of nanotubes, and size and composition of nanoclusters. Rsc Advances. 5 (2015) 23160-23173. [15] Akbarzadeh, H. amp; Mohammadzadeh, M. Adsorption of He gas on the Ag-n nanoclusters: A molecular dynamic study. Fluid Phase Equilibria. 379 (2014) 175-179. [16] Ahmadi, S., Zhang, X., Gong, Y. amp; Sun, C. Q. Atomic under-coordination fascinated catalytic and magnetic behavior of Pt and Rh nanoclusters. Physical Chemistry Chemical Physics. 16 (2014) 20537-20547.

3. 毕业设计（论文）进程安排

2015-12-30~2016-3-20 系统地检索和阅读相关中外文文献，了解该课题的国内外研究现状。

对合金纳米团簇和碳纳米管的结构、性质及用途做初步的了解。

学习和掌握有关计算机软件的使用，完成开题报告。