First principles study of small palladium cluster growth and isomerization |
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| Authors: | Chen Luo Chenggang Zhou Jinping Wu T J Dhilip Kumar Naduvalath Balakrishnan Robert C Forrey Hansong Cheng |
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| Institution: | 1. Institute of Theoretical Chemistry and Computational Materials Science, China University of Geosciences, Wuhan, People's Republic of China 430074;2. Department of Chemistry, University of Nevada at Las Vegas, Las Vegas, NE 89154;3. Department of Physics, Penn State University, Berks‐Lehigh Valley College, Reading, PA 19610‐6009;4. Air Products and Chemicals, Inc., 7201 Hamilton Boulevard, Allentown, PA 18195‐1501Air Products and Chemicals, Inc., 7201 Hamilton Boulevard, Allentown, PA 18195‐1501 |
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| Abstract: | Structures and physical properties of small palladium clusters Pdn up to n = 15 and several selected larger clusters were studied using density functional theory under the generalized gradient approximation. It was found that small Pdn clusters begin to grow 3‐dimensionally at n = 4 and evolve into symmetric geometric configurations, such as icosahedral and fcc‐like, near n = 15. Several isomers with nearly degenerate average binding energies were found to coexist and the physical properties of these clusters were calculated. For several selected isomers, relatively moderate energy barriers for structural interchange for a given cluster size were found, implying that isomerization could readily occur under ambient conditions. © 2007 Wiley Periodicals, Inc. Int J Quantum Chem, 2007 |
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| Keywords: | Pd clusters cluster evolution cluster isomerization |
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