Abstract
The stability and structures of titanium-doped gold clusters Au(n)Ti (n=2-16) are studied by the relativistic all-electron density-functional calculations. The most stable structures for Au(n)Ti clusters with n=2-7 are found to be planar. A structural transition of Au(n)Ti clusters from two-dimensional to three-dimensional geometry occurs at n=8, while the Au(n)Ti (n=12-16) prefer a gold cage structure with Ti atom locating at the center. Binding energy and second-order energy differences indicate that the Au(14)Ti has a significantly higher stability than its neighbors. A high ionization potential, low electron affinity, and large energy gap being the typical characters of a magic cluster are found for the Au(14)Ti. For cluster-cluster interaction between magic transition-metal-doped gold clusters, calculations were performed for cluster dimers, in which the clusters have an icosahedral or nonicosahedral structure. It is concluded that both electronic shell effect and relative orientation of clusters are responsible for the cluster-cluster interaction.
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
