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Influence of Ionic Liquid Solvation on Various Size Homo‐ and Heterometallic Clusters [M’ m M n ] (M and M’= Au, Cu, Ag, Ni, Pd and Pt)
Author(s) -
Pillegowda Manohar,
Periyasamy Ganga
Publication year - 2017
Publication title -
chemistryselect
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.437
H-Index - 34
ISSN - 2365-6549
DOI - 10.1002/slct.201701889
Subject(s) - nanoclusters , solvation , cluster (spacecraft) , ionic liquid , delocalized electron , ionic bonding , binding energy , crystallography , metal , homo/lumo , cationic polymerization , solvent , chemical physics , chemistry , molecule , materials science , ion , organic chemistry , atomic physics , physics , computer science , programming language , catalysis
Solvent layer around nanoclusters(NCs) play an important role to control their shape, size and morphology along with physical and chemical properties. Solvent molecules interact with NCs either by forming strong bond or via weak interaction. Hence, to understand the binding mode of solvent towards nanoclusters become vital at microscopic level. In this regard, we have explored IL solvation on various nanoclusters using DFT based method. The computations show that metal clusters can be solvated without interfering their geometry using ionic liquid (IL) as solvent. The shape of the clusters defines the amount of ILs involved in binding. The anionic components of IL [OAc] have ability to form a strong bond, while cationic component [C 1 mim] bind through electrostatic interactions with metal cluster. Increase in size of the nanoclusters from [M 2 ] to [M 6 ] strengthen the binding mode of IL except in [M 5 ] cluster, due to its geometry. Among, the cluster studied here [M 6 ] interacts intensely with IL and forms delocalized orbital between metal cluster and IL. Further, the polarized heterometallic clusters have higher binding energy than the corresponding homo metallic cluster. Irrespective of composition, size and shape, the clusters studied in this work have been stabilized in IL with considerable amount of charge transfer from IL to metal cluster. Further, the calculated HOMO‐LUMO gaps indicate increase in chemical stability in IL environment.