Presentation Information
[3P93]Ab-initio Molecular Orbital Calculations of C60 under Electric Field
*Daiki Kumagai1, Shuya Hakata1, Hirokazu Takaki2, Hiroyuki Ishii2, Yoichi Yamada2, Nobihiko Kobayashi2 (1. Graduate School of Science and Technology ,Tsukuba University, 2. Applied Physics Science ,Tsukuba University)
Recently, it has been reported that FEM images of C60 adsorbed on the tip of a metal probe in a field emission microscope (FEM) show a spherical harmonic angular distribution pattern.
C60 is known to form atomic orbitals with s, p, d symmetry corresponding to orbital angular momentum quantum numbers l = 0, 1, 2, which are called superatomic molecular orbitals (SAMOs).
We have performed first-principles molecular orbital calculations of C60 and clarified the intrinsic energy and spatial distribution of the molecular orbitals. We analyze the effect of electric field on molecular orbitals and discuss the relationship between SAMOs and FEM images.
C60 is known to form atomic orbitals with s, p, d symmetry corresponding to orbital angular momentum quantum numbers l = 0, 1, 2, which are called superatomic molecular orbitals (SAMOs).
We have performed first-principles molecular orbital calculations of C60 and clarified the intrinsic energy and spatial distribution of the molecular orbitals. We analyze the effect of electric field on molecular orbitals and discuss the relationship between SAMOs and FEM images.