TY - GEN
T1 - Time-dependent density functional theory examination of the effects of ligand adsorption on metal nanoparticles
AU - Aikens, Christine M.
AU - Schatz, George C.
PY - 2008/9/19
Y1 - 2008/9/19
N2 - Metal nanoparticles have attracted intense interest due to their remarkable optical, catalytic, and electronic properties. The passivating ligands have a significant impact on the physical properties of the particle in addition to stabilizing the metal core. In this work, the binding energies, structures, and changes in electron density are assessed for the adsorption of ligands such as PH3 and NH3 to a representative Au20 cluster. Time-dependent density functional theory is employed to examine the effects of passivating ligands on the optical absorption of the metal particle.
AB - Metal nanoparticles have attracted intense interest due to their remarkable optical, catalytic, and electronic properties. The passivating ligands have a significant impact on the physical properties of the particle in addition to stabilizing the metal core. In this work, the binding energies, structures, and changes in electron density are assessed for the adsorption of ligands such as PH3 and NH3 to a representative Au20 cluster. Time-dependent density functional theory is employed to examine the effects of passivating ligands on the optical absorption of the metal particle.
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U2 - 10.1021/bk-2008-0996.ch009
DO - 10.1021/bk-2008-0996.ch009
M3 - Conference contribution
AN - SCOPUS:84859118119
SN - 9780841269699
T3 - ACS Symposium Series
SP - 108
EP - 121
BT - Nanoparticles
PB - American Chemical Society
ER -