Predictive modeling of 2D materials, from synthesis to properties

Submitted by iherna13 on July 5, 2017 - 1:35pm


 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. Nanotubes offer one such lesson [1], where atomic makeup and defects dynamics lead to understanding their strength and failure physics on one hand, while also reveal the origins of chiral symmetry in nano-carbon synthesis [2]. Second, very recent, example is the prediction of pure mono-elemental boron 2D B, its particular structures to form on Ag(111), which culminated in recent experimental confirmations. We may also mention, if time permits, its physical properties like new 2D-superconductor [3], now-detected Dirac cone dispersion, still-sought 2D-plasmonics, and catalysis.

[1] M. Davenport, Chemical & Engineering News, 93, 10 (2015) || B.I. Yakobson and R.E. Smalley, American Scientist, 85, 324-337 (1997).

[2] F. Ding et al. Proc. Natl. Acad. Sci., 106, 2506 (2009) || V. Artyukhov et al. Proc. Natl. Acad. Sci. 109, 15136 (2012) || V. Artyukhov et al. Phys. Rev. Lett. 114, 115502 (2015) || V. Artyukhov - E. Penev, et al. Nature Comm.5, 489 (2014).

[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 (unpublished) || Y. Liu et al.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 Energy2, 17127 (2017).


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 370 publications and eight 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.

Thursday, September 28, 2017
Boris Yakobson
Rice University
Jeffery Drucker