Density functional calculation of the molecular properties of the [Au20-C60-Au20]n? (n = 0, 1, 2, 3) model complexes
Document Type
Article
Publication Date
10-1-2020
Abstract
We have calculated molecular geometries, HOMO-LUMO gaps, Fermi levels and vibrational frequencies for the ?-linear, ?-bent and ?-coordinated [Au20-C60-Au20]n? (n = 0–3) complexes using the density functional B3LYP method and LANL2DZ basis sets. Our calculations showed that the ?-bent ?1(b)-[Au20-C60-Au20]3? complex is the global minimum structure with Au-C distances of 2.27 and 2.97 Å, respectively. The C60 calculated bouncing frequencies for the [Au20-C60-Au20]n? (n = 0–3) complexes appear at 18–60 cm?1 and compare well with the experimental value of 40 cm?1. The calculations of Mulliken charges indicate that the electrostatic interaction of the C60n? ions with the Au20 clusters plays a major role in the stability and electron-conducting properties of the [Au20-C60-Au20]n? (n = 0–3) complexes. The orbital analysis and calculated Fermi levels of the complexes indicate that the neutrally-charged singlet [Au20-C60-Au20] complexes have the HOMO-1 and LUMO+1 delocalized orbitals with Fermi levels at ?5.18 eV that line up with the free C60 Fermi level.
Recommended Citation
Castillo-Chará, Jairo, "Density functional calculation of the molecular properties of the [Au20-C60-Au20]n? (n = 0, 1, 2, 3) model complexes" (2020). College of Health, Science, and Technology. 29.
https://digitalcommons.uncfsu.edu/college_health_science_technology/29