publication . Other literature type . Article . 2019

Electronic transport in metal-molecular nanoelectronic networks: A density functional theory study

Anusha Venkataraman; Po Zhang; Chris Papadopoulos;
  • Published: 01 Mar 2019
  • Publisher: AIP Publishing
Abstract
Electronic transport properties of nanoscale networks composed of interconnected molecules/gold nanoclusters are examined via first-principles plane wave scattering density functional theory-based simulations. Au-molecular (benzene/alkanedithiol) junctions and networks, connected in linear chains and Y-, H- and ring-shaped networks were studied. Molecular orbital calculations show HOMO (highest-occupied-molecular-orbital)-LUMO (lowest-unoccupied-molecular-orbital) gaps of chains decreased with length, indicating decreased barrier to electron transport. Orbitals near the gap of benzenedithiol networks show good delocalization whereas those of alkanedithiol molecu...
Subjects
free text keywords: General Physics and Astronomy, Molecular physics, Molecular orbital, Nanoclusters, Fermi energy, Delocalized electron, Atomic orbital, Fermi level, symbols.namesake, symbols, Condensed matter physics, Density functional theory, Electron, Chemistry, Physics, QC1-999
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publication . Other literature type . Article . 2019

Electronic transport in metal-molecular nanoelectronic networks: A density functional theory study

Anusha Venkataraman; Po Zhang; Chris Papadopoulos;