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First principles study of small palladium cluster growth and isomerization
Author(s) -
Luo Chen,
Zhou Chenggang,
Wu Jinping,
Dhilip Kumar T. J.,
Balakrishnan Naduvalath,
Forrey Robert C.,
Cheng Hansong
Publication year - 2007
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.21315
Subject(s) - isomerization , icosahedral symmetry , palladium , cluster (spacecraft) , degenerate energy levels , chemistry , cluster size , density functional theory , chemical physics , binding energy , computational chemistry , crystallography , atomic physics , physics , molecular dynamics , catalysis , quantum mechanics , organic chemistry , computer science , programming language
Structures and physical properties of small palladium clusters Pd n 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 Pd n 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