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A comprehensive study on electronic structure and optical properties of carbon nanotubes with doped B, Al, Ga, Si, Ge, N, P and As and different diameters
(ELSEVIER SCIENCE SA, 2019)
Density functional theory (DFT) is used for investigating the electronic structure and optical properties carbon nanotubes (CNTs) with doped B, Al, Ga, Si, Ge, N, P and As and different diameters. Our results show that the ...
Ab initio study of structural and electronic properties of SinC5-nH8 (n=0-5) series: Probing the 2D to 3D structural transition
(ELSEVIER SCIENCE SA, 2018)
In this study, we studied the structural and electronic properties in the SinC5-nH8 (n = 0-5) series using ab initio calculations. We performed global minimum and low-lying isomers search for the C5H8 , SiC4H8 , Si2C3H8 , ...
Analysis of the geometrical properties and electronic structure of arsenide doped boron clusters: Ab-initio approach
(ELSEVIER SCIENCE SA, 2018)
Density functional theory (DFT) and coupled-cluster (CCSD(T)) theory have been applied to investigate the geometric, growth pattern, bonding, stability, dissociation, adsorption and electronic properties of arsenide doped ...