Journal
CHEMICAL PHYSICS
Volume 461, Issue -, Pages 20-24Publisher
ELSEVIER SCIENCE BV
DOI: 10.1016/j.chemphys.2015.08.023
Keywords
DFT; Copper clusters; Atomic structure; Random search
Funding
- COLCIENCIAS through the Jovenes Investigadores program
- ICETEX through the Profesores Invitados program
- Vicerrectoria de Investigaciones of the Universidad de Cartagena
Ask authors/readers for more resources
The atomic structure of small Cu clusters with 3-6 atoms has been investigated by density functional theory and random search algorithm. New metastable structures have been found that lie merely tens of meV/atom above the corresponding ground state, and could therefore be present at thermodynamic equilibrium at room temperature or slightly above. Moreover, we show that the previously proposed linear configuration for Cu-3 is in fact a local maximum of the energy. Finally, we argue that the random search algorithm also provides qualitative information about the attraction basin of each structure in the energy landscape. (C) 2015 Elsevier B.V. All rights reserved.
Authors
I am an author on this paper
Click your name to claim this paper and add it to your profile.
Reviews
Recommended
No Data Available