报告题目：Predictive modeling in 2D materials: morphology, dislocations, grain boundaries

报告人：Boris I. Yakobson，Rice University, USA

时间：5月25号（周三）上午10:00am
地点：田家炳南楼203

报告摘要： 

It is of great interest and importance for materials design to uncover, through computational and theoretical modeling, the following relationships: {basic atomic interactions à structure/morphology (including defects) à 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 of graphene, h-BN, metal dichalcogenides MX₂ [1], grain boundaries and dislocations [2] including the nanoscale electromagnetism of the latter, heterojunctions [3], if time permits―catalysis [4], and even predictive 2D boron synthesis [5].

[1] V. Artyukhov et al. Phys. Rev. Lett. 114, 115502 (2015); V. Artyukhov, Z. Hu et al. unpublished; Z. Zhang et al. Nano Lett. DOI:10.1021/acs.nanolett.5b04874 (2016).

[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); F. Xu et al. Nano Lett. 16, 3439 (2016).

[3] Y. Gong et al. Nature Mater. 13, 1135 (2014); A. Kutana, H. Yu et al. unpublished.

[4] Y. Liu et al. Phys. Rev. Lett. 113, 028304 (2014); X. Zou et al. Acc. Chem. Res. 48, 73 (2015).

[5] Y. Liu et al. Angew. Chemie Int. Ed. 52, 3156 (2013); Z. Zhang et al. Angew. Chemie Int. Ed. 54, 13022 (2015).

Brief CV

Boris I. Yakobson is an expert in theory and computational modeling of materials nanostructures, of their synthesis, mechanics, defects and relaxation, transport and electronics. Presently, Karl F. Hasselmann Endowed Chair in Engineering, professor of Materials Science and Nano-Engineering, and professor of Chemistry, Rice University, Houston, Texas. PhD 1982 in Physics and Applied Mathematics, from Russian Academy of Sciences. 1982-1989, Head of Theoretical Chemistry lab at the Institute of Solid Materials of the Russian Academy. 1990-1999, on the faculty of the Department of Physics, North Carolina State University. His research, sponsored over the years by the National Science Foundation, Department of Energy, NASA, Department of Defense, Army Research Office, Air Force Research Laboratory and AFOSR, Office of Naval Research, as well as private industry and foundations, resulted in over 290 publications and seven patents. Received 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. Yakobson has mentored a number of PhD students and postdoctoral associates, serves on the editorial boards of several journals and on steering committees.