RT info:eu-repo/semantics/article
T1 DFT-Based Global Optimization of Sub-nanometer Ni–Pd Clusters
A1 Granja del Río, Alejandra
A1 Abdulhussein, Heider A.
A1 Johnston, Roy L.
AB The Mexican Enhanced Genetic Algorithm (MEGA) has been used to study thestructural and energetic properties of Pd, Ni and Ni-Pd nanocluster structures with3-10 atoms. Density functional theory (DFT) calculations have been performed to in-vestigate the structural behaviour, spin magnetic moments and stability as a functionof cluster size and composition. Various stability criteria (e.g binding energies, seconddi erences in energy and mixing/excess energies) have been used to evaluate the ener-getics, structures and tendency to segregation in sub-nanometre Ni-Pd clusters. Theability of the approach in searching for global minima (i.e. the lowest energy isomers)has been assessed using a systematic homotop search of mono-substituted clusters andthe preferred doping sites.
SN 1932-7447
YR 2019
FD 2019
LK https://uvadoc.uva.es/handle/10324/63855
UL https://uvadoc.uva.es/handle/10324/63855
LA eng
NO The Journal of Physical Chemistry C, October 2019, vol. 123, n. 43, p. 26583-26596
DS UVaDOC
RD 22-nov-2024