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| Title
| - Density Functional Calculations of Pd Nanoparticles Using a Plane-Wave Method
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| Abstract
| - We deal with usage of plane-wave density functional calculations of crystallites formed of 100−200 transition metal atoms to mimic larger experimentally treated particles. A series of model Pd clusters containing up to 225 atoms is chosen as an example. We focused on the description of size-dependent geometric parameters and binding energies of these clusters as compared with previous benchmark calculations; evolution of the particle electronic structure with increasing size has also been addressed. The high performance of the plane-wave calculations for transition-metal nanoparticles has been documented. Implications of this work on broadening opportunities to design and study realistic models of catalytic systems are outlined.
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| - DF Calculations of Pd Clusters with a Plane-Wave Method
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