It is of great interest and importance for materials design to uncover, through computational and theoretical modeling, the following relationships: {basic atomic interactions → structure/morphology → functionality (including electronic)}. We will discuss recent examples from low-dimensional materials, where we seem to achieve satisfactory degree of understanding, mostly focusing on nucleation and islands shapes[1], grain boundaries with edge-dislocations[2], electronics of heterojunctions[3] and of screw-dislocation nano-solenoids[4], and even predictive synthesis[5].

1. V. Artyukhov et al. Phys. Rev. Lett. 114, 115502 (2015); V. Artyukhov, Z. Hu et al. unpublished.
2. X. Zou et al. Nano Lett. 15, 3495 (2015); A. Aziz et al. Nature Comm. 5, 4867 (2014); Y. Liu et al. Nano Lett. 14, 6782(2014); X. Zou et al. Acc. Chem. Res. 48, 73 (2015).
3. Y. Gong et al. Nature Mater. 13, 1135 (2014).
4.  F. Xu et al.. Nano Lett., DOI: 10.1021/acs.nanolett.5b02430 (2015).
5. Y. Liu et al. Angew. Chemie, 52, 3156 (2013); Z. Zhang et al., Angew. Chemie, 54, 13022 (2015).

Yakobson教授1982年毕业于俄罗斯科学院，获得物理和应用数学博士学位，随后留校工作。1990-1999年来到美国北卡罗莱纳州立大学做访问教授，2001年至今任教于莱斯大学。Yakobson教授长期从事纳米材料的理论和数值模拟，材料的制备、合成以及性能研究。发表学术论文250余篇，并获得多项奖励: Department of Energy Hydrogen Program Award, Nano 50 Innovator Award from Nanotech Briefs (Boston), Royal Society (London) Professorship Award, Department of Energy R & D Award, NASA Faculty Award.