题目：Predictive modeling of 2D materials, synthesis to properties
报告人：Boris I. Yakobson（莱斯大学材料科学与纳米工程系）
Dr. Yakobson is the Karl F. Hasselmann Chair in Engineering. Dr. Yakobson holds a joint appointment between the Department of Mechanical Engineering and Materials Science and the Department of Chemistry. In 2008, Yakobson received a Nano 50 Award from the science magazine, Nanotech Briefs, for his innovation in nanotechnology, and in 2009, the Department of Energy R&D Award. He received his Ph.D. in 1982 from the Russian Academy of Sciences. Dr. Yakobson is an editorial board member of the Journal of Nanoparticle Research and a member of the American Physical Society and the Electrochemical Society.
Comprehensive tools of materials modeling are derived from the principles of physics and chemistry, empowered by high performance computing. Together, this allows one to make verifiable predictions of novel physical structures with specific, often useful or even extraordinary, properties. Recent examples from our work will be presented. First, briefly about growth and unusual morphology of graphene ［1］ or binary compositions of metal dichalcogenides MX2 ［2］, where a combination of DFT and phase-field simulations proves useful. Second, prediction of pure mono-elemental boron 2D B and its particular structures, which culminated in recent experimental confirmations, while also promises new 2D-superconductor ［3］. We may also mention, if time permits, its physical properties like superconductivity ［3］, detected Dirac cone dispersion, plasmonics, and catalysis ［3］.
［1］ V. Artyukhov et al. Phys. Rev. Lett. 114, 115502 (2015) ||
［2］ V. A. - Z.Hu et al. Nano Lett. 16, 3696 (2016).
［3］ Z. Zhang et al. Nature Chem. 8, 525 (2016) || Z. Zhang et al. Angewandte Chemie Int. Ed. 54, 13022 (2015) || E. Penev - A. Kutana et al. Nano Lett. 16, 2522 (2016) || Z. Zhang et al. Nano Lett. 6, 6622 (2016) || A. Brotchie, Nature Reviews, doi:10.1038/natrevmats.2016.83 (2016) || S. Shirodkar, Y. Huang et al. (unpublished) || Y. Liu et al. Nature Energy 2, 17127 (2017).