Density functional theory study of geometry and stability of small Zrn (n = 2–10) clusters |
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| Authors: | Xiao‐Qing Wang Zhen‐Yi Jiang Jun‐Qian Li Qing‐Li He San‐Yan Chu |
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| Institution: | 1. Institute of Modern Physics, Northwest University, Xi'an 710069, China;2. College of Chemistry and Materials Science, Northwest University, Xi'an 710069, China;3. College of Chemistry and Chemical Engineering, Fuzhou University, Fuzhou 350002, China;4. Department of Chemistry, National Tsing Hua University, Hsinchu 30013, Taiwan |
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| Abstract: | Geometric structures, electronic properties, and stabilities of small Zrn and Zr (n = 2–10) clusters have been investigated using density functional theory with effective core potential LanL2DZ basis set. For both neutral and charged systems, several isomers and different multiplicities were studied to determine the lowest energy structures. Many most stable states with high symmetry were found for small Zrn clusters. The most stable structures and symmetries of Zr clusters are the same as the neutral ones except n = 4 and 7. We found that the clusters with n > 3 possess highly compact structures. The clusters are inclined to form the caged‐liked geometry containing pentagonal structures for n > 8, which is in favor of energy. From the formation energy and second‐order energy difference, we obtained that 2‐, 5‐, 7‐atoms of neutral and 4‐, 7‐atoms cationic clusters are the magic numbers. Furthermore, the highest occupied molecular orbital‐lowest unoccupied molecular orbital gaps display that the Zr3, Zr6, Zr , and Zr are more stable in chemical stability. © 2009 Wiley Periodicals, Inc. Int J Quantum Chem, 2011 |
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| Keywords: | zirconium clusters density functional theory structures and properties |
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