Journal
PHYSICAL REVIEW B
Volume 78, Issue 12, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.78.121404
Keywords
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Funding
- DOE [DE-FG02-04ER1599, DE-FG03-97ER45623, DE-FG02-03ER15476]
- NIH NCRR BTP [RR-01209]
- NERSC
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The nature of local atomic and electronic structure at the nanoscale is of both fundamental and technological importance. For example, supported metal nanoclusters exhibit a number of unusual phenomena including large structural disorder and bond-length contraction with increasing temperature. We investigate this behavior for a prototypical ten atom Pt cluster supported on gamma alumina using temperature-dependent, real-time simulations based on density functional theory/molecular-dynamics and x-ray spectroscopy theory. The simulations reveal a complex dynamical structure on multiple-time scales including librational motion of the center of mass and fluctuating bonding characteristics, which explain many of the unusual properties.
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