A systematic search for minimum structures of small gold clusters Aun (n= 2–20) and their electronic properties
B Assadollahzadeh, P Schwerdtfeger - The Journal of chemical …, 2009 - pubs.aip.org
A systematic search for global and energetically low-lying minimum structures of neutral
gold clusters Aun (n= 2–20) is performed within a seeded genetic algorithm technique using
density functional theory together with a relativistic pseudopotential. Choosing the
energetically lowest lying structures we obtain electronic properties by applying a larger
basis set within an energy-consistent relativistic small-core pseudopotential approach. The
possibility of extrapolating these properties to the bulk limit for such small cluster sizes is …
gold clusters Aun (n= 2–20) is performed within a seeded genetic algorithm technique using
density functional theory together with a relativistic pseudopotential. Choosing the
energetically lowest lying structures we obtain electronic properties by applying a larger
basis set within an energy-consistent relativistic small-core pseudopotential approach. The
possibility of extrapolating these properties to the bulk limit for such small cluster sizes is …