Material properties of nanoscale systems are often strikingly different than both the molecular level and macroscopic regimes.  From a modeling perspective, one of the greatest challenges is to accurately describe systems of this intermediate size.  In certain cases, classical approaches can be utilized to effectively predict and interpret a wide range of phenomena, while in others higher-level quantum methods must be employed to obtain a good description.  This talk will present several modeling case studies, where both classical and quantum methods are used to explain optical, structural, electronic, and transport properties on the nanoscale.  Examples include plasmon coupling in multicomponent metal nanoparticles, selective ion transport in functionalized carbon nanotubes, and band gap engineering of (4,8) haeckelite boron-pnictogen 2D materials.  We will show how the conditions at the interface strongly affect the observed behavior and demonstrate different routes to modulate the material properties.  Understanding, and ultimately controlling, these effects is important for new applications in sensing, fluidics, optoelectronics, and solar energy.<br/>

Modeling nanomaterial properties: Effects of surface chemistry and interfacial couplings

255th National Meeting (2018)

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