شماره ركورد كنفرانس :
3834
عنوان مقاله :
A DFT STUDY OF AROMATIC LIKE BEHAVIOUR GERMANIUM NANOCRYSTALS
پديدآورندگان :
Behzadi Hadi behzadi@khu.ac.ir Department of Physical Chemistry, Faculty of Chemistry, University of Kharazmi, Tehran, Iran; , khalilnia Zahra haida_m2005@yahoo.com Department of Physical Chemistry, Faculty of Chemistry, University of Kharazmi, Tehran, Iran;
كليدواژه :
DFT , germanium , nanocrystals , aromaticity
عنوان كنفرانس :
نوزدهمين سمينار شيمي فيزيك ايران
چكيده فارسي :
Based on density functional theory calculations, aromatic germanium nanocrystals Ge19H12 and Ge18SiH12, which composed of three parallel, planar hexagons with one additional Ge or Si atom close to the cluster center, has been predicted. By exploring electron deficiency and electron delocalization in the proposed nanocrystals, the definition of the electron-deficiency aromaticity concept is extended to germanium nanocrystals. The natural bond orbital analysis and nucleus independent chemical shifts have been used to investigate the electron delocalization in the nanocrystals.
