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Abstract
A comparative theoretical study has been performed on AumRhn (6 ⩽ m + n ⩽ 10) clusters in the gas phase. The combined use of Density Functional Theory (DFT) calculations and the Mexican Enhanced Genetic Algorithm (MEGA) has been employed to efficiently explore the potential energy surface. Our results show interesting structural changes, such as the 2D-3D transformation on varying the Au:Rh composition. New structures of high stability are obtained when compared with either gold or rhodium pure clusters. The results show that the cluster properties exhibit different kind of dependencies on both the Au:Rh ratio and the cluster size.
Original language | English |
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Pages (from-to) | 51-58 |
Journal | Computational and Theoretical Chemistry |
Volume | 1119 |
Early online date | 11 Sept 2017 |
DOIs | |
Publication status | Published - 1 Nov 2017 |
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Dive into the research topics of 'Study of the stability of small AuRh clusters found by a Genetic Algorithm methodology'. Together they form a unique fingerprint.Projects
- 1 Finished
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TOUCAN: Towards an Understanding of Catalysis on Nanialloys
Johnston, R.
Engineering & Physical Science Research Council
1/09/12 → 31/05/18
Project: Research Councils