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Aromatic-like behavior of Ge19H12 nanocrystals

عنوان مقاله: Aromatic-like behavior of Ge19H12 nanocrystals
شناسه ملی مقاله: ISPTC18_084
منتشر شده در هجدهمین همایش شیمی فیزیک ایران در سال 1394
مشخصات نویسندگان مقاله:

hadi Behzadi - Department of Physical Chemistry, Faculty of Chemistry, Kharazmi University, Tehran, Iran
Zahra Khalilnia - Department of Physical Chemistry, Faculty of Chemistry, Kharazmi University, Tehran, Iran

خلاصه مقاله:
Based on a recent study on ultrastable silicon nanocrystals Si19H12, a DFT study of Ge19H12nanocrystals has been performed using quantum mechanical methods. We showed that theovercoordinated Ge19H12 is more stable than empty Ge18H12 by 4.5ev. The stability ofproposed nanocrystals is related to electron delocalization and aromatic behavior of Ge19H12.The aromaticity of the studied nanocrystals is evaluated by NBO analysis and NICSparameters.

صفحه اختصاصی مقاله و دریافت فایل کامل: https://civilica.com/doc/552543/