Dispersion Forces and Self-assembly of Styrene Nanowires on H-Si(100) 2$\times$1 Surface

ORAL

Abstract

We present our first-principles investigation of the influence of dispersion forces (or van der Waals interactions) on the self-assembly of styrene nanowires on the hydrogenated Si(100) 2$\times$1 surface. Using density functional theory (DFT) calculations and kinetic Monte Carlo (KMC) simulations we demonstrate that the dispersion forces enhance the binding between styrene molecules thus allowing us to tune the preferential growth of long wires for the fabrication of desired nanopatterns. Furthermore, this approach is a step towards accurate fully first-principles studies of the effects of dispersion forces on the dynamics at interfaces, and therefore will be invaluable to our understanding of chemical processes such as self-assembly and the catalysis of organic chemical reactions.

–

Authors

  • Guo Li

    Institute of Physics, CAS, P. R. China; U of Tennessee at Knoxville

  • Valentino Cooper

    Oak Ridge National Laboratory

  • Jun-hyung Cho

    Hanyang University, Korea

  • Shixuan Du

    Institute of Physics, CAS, PR China, Institute of Physics, CAS, P. R. China

  • Hongjun Gao

    Institute of Physics, CAS, Beijing National Laboratory for Condensed Matter Physics, Institute of Physics, CAS, Institute of Physics, Chinese Academy of Sciences, Beijing100190, China, Institute of Physics, CAS, P. R. China

  • Zhenyu Zhang

    Oak Ridge National Laboratory / U of Tennessee, Oak Ridge National Laboratory / University of Tennessee / University of Science and Technology of China, Oak Ridge National Laboratory; U of Tennessee-Knoxville; ICQD/HFNL, USTC, Oak Ridge National Laboratory, U of Tennessee-Knoxville, U of Science and Technology of China, Oak Ridge National Laboratory; U of Tennessee at Knoxville, Oak Ridge National Laboratory, University of Tennessee-Knoxville, University of Science and Technology of China