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

Shamoon Ahmad Siddiqui

doi:10.1007/s11224-011-9871-3

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

Journal article

Peer reviewed

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

Shamoon Ahmad Siddiqui

Structural chemistry, Vol.23(1), pp.267-274

2012

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

Abstract

Chemistry

Chemistry and Materials Science

Computer Applications in Chemistry

Original Research

Physical Chemistry

Theoretical and Computational Chemistry

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 CrF 6 . 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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Title: First principle study of CrFn (n = 1–7) nano clusters: An investigation of superhalogen properties
Creators - without role: Shamoon Ahmad Siddiqui - Najran University
Publication Details: Structural chemistry, Vol.23(1), pp.267-274
Publisher: Springer US
Identifiers: 9924890608331
Academic Unit: Najran University
Language: English
Resource Type: Journal article