STRUCTURAL AND ELECTRONIC PROPERTIES OF CuO, CuO2 AND Cu2O NANOCLUSTERS – A DFT APPROACH

STRUCTURAL AND ELECTRONIC PROPERTIES OF CuO, CuO2 AND Cu2O NANOCLUSTERS – A DFT APPROACH

<p>The realistic structures of CuO, CuO<sub>2</sub> and Cu<sub>2</sub>O were completely optimized using density functional theory approach. The different structures were optimized to study the structural stability, dipole moment, point symmetry, HOMO-LUMO gap, ionizatio...

Full description

Bibliographic Details
Main Authors: Chandiramouli RAMANATHAN, Sriram SUBRAMANIAN, Rubalya VALANTINA
Format: Article
Language:English
Published: Kaunas University of Technology 2015-06-01
Series:Medžiagotyra
Subjects:
ionization potential
electron affinity
nanoclusters
HOMO-LUMO
binding energy
Online Access:http://matsc.ktu.lt/index.php/MatSc/article/view/6459

Internet

http://matsc.ktu.lt/index.php/MatSc/article/view/6459

Similar Items