2007/02/03 by Mingxing Chen, Ming-Xing Chen, X. H. Yan +2
Chemistry · Materials Science · Physics and Astronomy · #Advanced Chemical Physics Studies #Atomic and Molecular Clusters (physics.atm-clus) #FOS: Physical sciences #Inorganic Chemistry and Materials #Nanocluster Synthesis and Applications #physics.atm-clus
paper · pdf · doi:10.48550/arxiv.physics/0702026
5 figures
arxiv created 2007/02/03 · openalex publication_date 2007/02/03 · arxiv updated 2009/12/01 · openalex created_date 2025/10/10 · openalex updated_date 2026/07/28
The stability and structures of Titanium-doped Gold clusters AunTi (n=2-16) are studied under the relativistic all-electron density-functional calculations. It is found that the most stable structures of AunTi clusters with n=2-7 are planar. A structural transition of AunTi clusters from two-dimensional to three-dimensional geometry occurs at n=8, while the AunTi (n=12-16) prefer gold cage structure with Ti atom locating at the center. The size-dependence of cluster properties such as binding energy, energy gaps, ionization potentials, and electron affinities have been calculated and analyzed. The Au14Ti cluster is found to have special stability, which may be due to the electron shell effects. Further calculations are performed to study cluster-cluster interaction between two Au14Ti clusters.