First principle study of CrF n (n = 1–7) nano clusters: An investigation of superhalogen properties
SA Siddiqui - Structural Chemistry, 2012 - Springer
Structural Chemistry, 2012•Springer
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 …
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 …
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.
Springer
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