Abstract: Computationally-based theoretical modeling and simulations are playing an increasingly important role in the development of modern science and technology developments, especially in the innovations of nanotechnology. In this talk, I will discuss and demonstrate the powerfulness of atomistic simulations as tools of nanotechnology innovation.

(1) To achieve stable spherical clusters: general principles and experimental confirmations

(2) Band structure engineering of carbon and boron nitride nanotubes

(3) Elucidating the correct ground states of [n]cyclacenes and short zigzag nanotubes