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 ...

Structural, energetic, electronic, reactivity and stability properties of armchair (3,3), (4,4), (5,5), (6,6), (7,7), (8,8), (9,9) and (10,10) aluminum nitride nanotubes (AlNNTs) with different diameter have been probed ...

We demonstrate a possible structural transition from graphdiyne (GDY) to boron nitride (BN)-diyne (C90-18n(BN)9nH18; n = 0-5) sheets using the density functional theory (DFT). The aim of this study is to investigate the ...

In this study, the structural and energetic properties of B6-nCnHn (n=0-6) series were investigated using Density Functional Theory (DFT) approach. Adiabatic ionization potential (AIP), vertical ionization potential (VIP), ...

Density functional theory (DFT) is used to examine the formation possibility of a stable interaction between 5-fluorouracil (5-FU) drug molecule and a pristine, boron (B), aluminum (Al), and gallium (Ga)-doped carbon ...