Abstract:
:Electronic properties of Fe(2-10) clusters and their ions are described by an all-electron ab initio density functional theory computational analysis using the Handy's OPTX exchange and the gradient-corrected correlation functional of Perdew, Burke and Ernzerhof with a triple-zeta valence basis set plus polarization functions. Ground state structures, magnetic moments, dissociation energies, binding energies, IR vibrational spectra, vertical and adiabatic ionization energies, and electron affinities are reported. Two possible states for Fe(2) which are separated by 81.54 meV are described as possible Fe(2), while the septet (ground state) yields an accurate bond distance (error of 0.02 Å); the nonet yields a precise vibrational frequency (error of 10.1 cm(-1)). Fe(2) binding energy (0.05 eV/atom error) more closely resembles experimental data than any other previously reported computational methods. In addition, the Fe(6) is found to be the most stable cluster within our set being analyzed.
journal_name
J Mol Modeljournal_title
Journal of molecular modelingauthors
Cervantes-Salguero K,Seminario JMdoi
10.1007/s00894-012-1395-2subject
Has Abstractpub_date
2012-09-01 00:00:00pages
4043-52issue
9eissn
1610-2940issn
0948-5023journal_volume
18pub_type
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