TY - JOUR
T1 - Analytic potential energy functions for simulating aluminum nanoparticles
AU - Jasper, Ahren W.
AU - Schultz, Nathan E.
AU - Truhlar, Donald G.
PY - 2005/3/10
Y1 - 2005/3/10
N2 - Potential energy functions (PEFs) parametrized to bulk data are shown to perform poorly for small aluminum nanoparticles and clusters. In contrast, PEFs parametrized to a limited set of cluster and bulk data, but no nanoparticle data, perform well for nanoparticles. This validates a practical scheme for developing PEFs for nanoscale systems. Building on these findings, we optimized five PEFs by minimizing the error in the fit over a broad data set. Two of these PEFs have errors of less than or equal to 0.08 eV/atom for each of three categories of system sizes, i.e., for small clusters, for nanoparticles, and for bulk potential energies.
AB - Potential energy functions (PEFs) parametrized to bulk data are shown to perform poorly for small aluminum nanoparticles and clusters. In contrast, PEFs parametrized to a limited set of cluster and bulk data, but no nanoparticle data, perform well for nanoparticles. This validates a practical scheme for developing PEFs for nanoscale systems. Building on these findings, we optimized five PEFs by minimizing the error in the fit over a broad data set. Two of these PEFs have errors of less than or equal to 0.08 eV/atom for each of three categories of system sizes, i.e., for small clusters, for nanoparticles, and for bulk potential energies.
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U2 - 10.1021/jp044805v
DO - 10.1021/jp044805v
M3 - Article
C2 - 16851444
AN - SCOPUS:15744391689
SN - 1520-6106
VL - 109
SP - 3915
EP - 3920
JO - Journal of Physical Chemistry B
JF - Journal of Physical Chemistry B
IS - 9
ER -