Synthesis, Characterization and Modeling of Nanostructured Materials
The HOMO-LUMO gaps of ultra-large polycyclic aromatic hydrocarbons (PAHs) from density functional theory (DFT) calculations. The size effect of large PAHs is described well by our 2D quantum dot theory, which links the optical properties of PAHs to graphene. The results are entirely consistent with the quantum confinement effect governing the behavior of flame-formed carbon nanoparticles.
The flame synthesis and experimental investigation of nanoparticles allows the investigation of optical and electronic properties. The theoretically-guided tuning of various parameters, such as size, composition and functionalization allow the control of properties to match the needs of applications.
Density functional theory and molecular dynamics simulations are also utilized to investigate and develop theoretical understanding for the transport, optical, electronic, and catalytic properties of nanoparticles. An example is illustrated in the Figure, where density functional theory was used to collect data and develop a theory for the optical properties of polycyclic aromatic hydrocarbons much larger than what has been considered before.