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Updated: Nov 30, 2025
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Published on: July 27, 2018
Structural Evolution and Electronic Properties of TaSi (n = 2-15) Clusters: Size-Selected Anion Photoelectron
Sheng-Jie Lu1,2,3, Hong-Guang Xu2,4, Xi-Ling Xu2,4
1Department of Chemistry and Chemical Engineering, Heze University, Heze, Shandong 274015, China.
Abstract:
The structural evolution and electronic properties of TaSi (n = 2-15) clusters are explored using anion photoelectron spectroscopy accompanied by quantum chemical calculations. The Ta atom in TaSi is inclined to interact with more Si atoms and has high coordination numbers. The theoretical calculations show that TaSi2-/0 have trianglur structures and TaSi3-/0 adopt pyramid structures, while the geometries of TaSi-/0 (n = 4-7) are all exohedral structures dominated by bipyramid-based configurations with the Ta atom face-capping the Si motifs. TaSi8-/0 and TaSi9-10- have boat-shaped geometries, whereas TaSi9-10 neutrals adopt bipyramid-based geometries instead of boat-shaped ones. TaSi11- and TaSi12 are confirmed as the critical size of transiting from exohedral to endohedral structures for anionic and neutral clusters, respectively. TaSi12-15-/0 have pentagonal or hexagonal prism-based geometries. Natural population analysis shows that the electron transfers from Si skeletons to Ta atom. The second-order energy differences (Δ2E) and incremental binding energy (ΔEI) values exhibit strong odd-even alternations, suggesting that the TaSi-/0 clusters are more stable than the adjacent TaSi-/0 ones, except that TaSi12 are more stable than TaSi11 and TaSi13.
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