Journal
PHYSICAL REVIEW B
Volume 73, Issue 20, Pages -Publisher
AMER PHYSICAL SOC
DOI: 10.1103/PhysRevB.73.205414
Keywords
-
Ask authors/readers for more resources
The structure of gas-phase gold clusters of size similar to 20 is studied by density-functional global optimization in the full configuration space. The putative global minimum of Au-20 is confirmed to be a tetrahedron (T-d) independently of the choice of the exchange-correlation functional, whereas the structure of the low-lying excited states depends on the theoretical approach. The peculiar stability of T-d is rationalized in terms of the synergic effects of s-d hybridization and electronic shell closure. Calculations on Au-16 and Au-18 show that T-d Au-20 possibly represents a unicum in the sequence of gold clusters.
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