Density functional calculations of Pd nanoparticles using a plane-wave method.

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