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First principle study of CrF n (n = 1–7) nano clusters: An investigation of superhalogen properties

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Abstract

Quantum chemical calculations using gradient corrected density functional theory at B3LYP level reveals the unusual properties of a chromium (Cr) atom interacting with fluorine (F) atoms. Up to seven F atoms are bound to a single Cr atom, which results in increase of electron affinities as successive fluorine atoms are attached, reaching a peak value of 7.14 eV for CrF6. The large HOMO–LUMO energy gap, both in neutral and anionic form, further provide evidence of their stability. These unusual properties brought about by involvement of inner shell 3d-electrons, which not only allow CrF n (n = 1–7) clusters to belong to the class of superhalogens but also show that its valence can exceed the nominal value of 2.

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  1. Centre for Advanced Materials and Nanoengineering, Najran University, P.O. Box 1988, Najran, 11001, Saudi Arabia

    Shamoon Ahmad Siddiqui

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  1. Shamoon Ahmad Siddiqui
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Correspondence to Shamoon Ahmad Siddiqui.

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Siddiqui, S.A. First principle study of CrF n (n = 1–7) nano clusters: An investigation of superhalogen properties. Struct Chem 23, 267–274 (2012). https://doi.org/10.1007/s11224-011-9871-3

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  • DOI: https://doi.org/10.1007/s11224-011-9871-3

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