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Vibrational properties of 2H-PbI2 semiconductors studied via Density Functional Theory calculations

✍ Scribed by Pedesseau, L.; Even, J.; Katan, C.; Raouafi, F.; Wei, Y.; Deleporte, E.; Jancu, J.-M.


Book ID
121395082
Publisher
Elsevier Science
Year
2013
Tongue
English
Weight
333 KB
Volume
541
Category
Article
ISSN
0040-6090

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## Abstract The conformational behavior and structural stability of 2‐fluoro‐6‐nitrotoluene (FNT) were investigated by utilizing density functional theory (DFT) with the standard B3LYP/6‐311 + G\*\* method and basis set combinations. The vibrational wavenumbers of FNT were computed at DFT levels an