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Ab initio calculations of edge-functionalized armchair graphene nanoribbons: Structural, electronic, and vibrational effects

✍ Scribed by Rosenkranz, Nils; Till, Christian; Thomsen, Christian; Maultzsch, Janina


Book ID
111952897
Publisher
The American Physical Society
Year
2011
Tongue
English
Weight
603 KB
Volume
84
Category
Article
ISSN
1098-0121

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Ab initio SCF Calculation of the Fluoron
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## Abstract An __ab initio__ SCF calculation of 42 points of the energy hypersurface of the fluoronium ion is presented using a contracted F(5__s__/3p), H(2s) gaussian basis set. In its equilibrium structure a bond length of 1.812 a.u. and a HFH bond angle of 127.2Β° are predicted. The calculated vi