Analytic potential energy functions for simulating aluminum nanoparticles

2019-09-30 19:21:21

data energy potential nanoparticles PEFs

责任者: Jasper, Ahren W.;Schultz, Nathan E.;Truhlar, Donald G. 单位: Department of Chemistry, Supercomputing Institute, University of Minnesota, Minneapolis, MN 55455-0431, United States 来源出处: Journal of Physical Chemistry B,2005,109(9):3915-3920 摘要: 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. © 2005 American Chemical Society. 关键词: Nanostructured materials;Aluminum;Potential energy;Electronic structure;Crystal lattices;Lattice constants;Data reduction;Probability density function;Optimization;Computer simulation;Potential energy functions (PEF);Nanoparticle systems;Atomistic simulations;Face centered cubic (FCC)