Journal
INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
Volume 114, Issue 19, Pages 1318-1326Publisher
WILEY-BLACKWELL
DOI: 10.1002/qua.24622
Keywords
Helium clusters; path integral Monte Carlo
Categories
Funding
- MICINN [FIS2011-29596-C02-01]
- JAE-DOC [E-28-2009-0448699]
- PRIN by Italina MIUR
- [JAE-Pre-2010-01277]
Ask authors/readers for more resources
The energetics and structures of HeNCa clusters have been studied by means of path integral Monte Carlo calculations. Sizes ranging between N=10 and 40 helium atoms were considered at T=1, 1.5, and 2 K. Radial and angular distributions have been analyzed in detail to investigate the geometry of the bound systems. The comparison of the results obtained with two current He-Ca interactions (Kleinekathofer, Chem. Phys. Lett. 2000, 324, 40, and Lovallo and Klobukowski J. Chem. Phys. 2004, 120, 246) reveals substantial differences regarding the precise location of the Ca impurity with respect to the helium droplet. Whereas the use of the first potential yields a doped cluster in which the Ca atom is solvated inside a helium cage, predictions with the much weaker He-Ca potential by Lovallo and Klobukowski correspond to the formation of a dimple at the surface of the outer He atoms to host the Ca atom, a situation which is consistent with the experimental findings for the system. (C) 2014 Wiley Periodicals, Inc.
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