KAUST DepartmentPhysical Sciences and Engineering (PSE) Division
Materials Science and Engineering Program
Computational Physics and Materials Science (CPMS)
Permanent link to this recordhttp://hdl.handle.net/10754/563436
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AbstractThe structural and optical properties of AgN and Ag N-1Si1 (neutral, cationic, and anionic) clusters (N = 5 to 12) are systematically investigated using the density functional based tight binding method and time-dependent density functional theory, providing insight into recent experiments. The gap between the highest occupied and lowest unoccupied molecular orbitals and therefore the optical spectrum vary significantly under Si doping, which enables flexible tuning of the chemical and optical properties of Ag clusters. © 2014 American Chemical Society.
PublisherAmerican Chemical Society (ACS)