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Quantum chemical study of IrF n ( n = 1–7) clusters: An investigation of superhalogen properties
Author(s) -
Siddiqui Shamoon Ahmad,
Rasheed Tabish
Publication year - 2012
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.24053
Subject(s) - chemistry , binding energy , iridium , molecular orbital , density functional theory , homo/lumo , atom (system on chip) , atomic orbital , electron affinity (data page) , valence electron , atomic physics , valence (chemistry) , electron , non bonding orbital , crystallography , computational chemistry , molecule , physics , biochemistry , organic chemistry , quantum mechanics , computer science , embedded system , catalysis
In present investigation, the interactions of iridium (Ir) atom with fluorine (F) atoms have been studied using the density functional theory. Up to seven F atoms were able to bind to a single Ir atom which resulted in increase of electron affinities successively, reaching a peak value of 7.85 eV for IrF 7 . The stability and reactivity of these clusters were analyzed by calculating highest occupied molecular orbital (HOMO)–LUMO gaps, molecular orbitals and binding energies of these clusters. The unusual properties of these clusters are due to the involvement of inner shell 5d‐electrons, which not only allows IrF n clusters to belong to the class of superhalogens but also shows that its valence can exceed the nominal value of 2. © 2012 Wiley Periodicals, Inc.