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Density functional study of the structural, electronic, and magnetic properties of neutral and charged rhodium clusters up to tetramer
Author(s) -
LacazeDufour Corinne,
Mineva Tzonka,
Russo Nino
Publication year - 2001
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.1083
Subject(s) - chemistry , electron affinity (data page) , binding energy , ionization energy , cluster (spacecraft) , tetramer , adiabatic process , paramagnetism , density functional theory , affinities , magnetic moment , atomic physics , electronic structure , fragmentation (computing) , rhodium , ground state , ionization , ferromagnetism , molecular physics , ion , computational chemistry , molecule , condensed matter physics , physics , stereochemistry , biochemistry , enzyme , organic chemistry , computer science , programming language , catalysis , thermodynamics , operating system
Model core potential computations were performed for Rh 2 , Rh 3 , and Rh 4 clusters and their respective cations and anions using the linear combination of Gaussian‐type orbital, nonlocal spin density method. The optimized geometries, electronic and magnetic structures, binding and fragmentation energies, adiabatic ionization potentials, and electron affinities were determined. Results show that the ionization potentials, electron affinities, binding energies, and magnetic moments decrease with the cluster size. For Rh 2 and Rh 3 the most stable structures exhibit ferromagnetic properties, while Rh 4 in its ground state is found to be paramagnetic. The structures of minimum energy for the charged species often differs from the corresponding neutral one. © 2001 John Wiley & Sons, Inc. Int J Quantum Chem, 2001