Back to Search
Start Over
Taming the rugged landscape: Techniques for the production, reordering, and stabilization of selected cluster inherent structures.
- Source :
-
Journal of Chemical Physics . 4/22/2003, Vol. 118 Issue 16, p7321. 8p. 4 Diagrams, 5 Graphs. - Publication Year :
- 2003
-
Abstract
- We report our studies of the potential energy surface (PES) of selected binary Lennard-Jones clusters. The effect of adding selected impurity atoms to a homogeneous cluster is explored. Inherent structures and transition states are found by combination of conjugate gradient and eigenvector-following methods while the topography of the PES is mapped with the help of a disconnectivity analysis. We show that we can controllably induce new structures as well as reorder and stabilize existing structures that are characteristic of higher-lying minima. [ABSTRACT FROM AUTHOR]
- Subjects :
- *POTENTIAL energy surfaces
*CLUSTER analysis (Statistics)
Subjects
Details
- Language :
- English
- ISSN :
- 00219606
- Volume :
- 118
- Issue :
- 16
- Database :
- Academic Search Index
- Journal :
- Journal of Chemical Physics
- Publication Type :
- Academic Journal
- Accession number :
- 9510322
- Full Text :
- https://doi.org/10.1063/1.1562621