Using first-principles calculations, we investigate the adsorption characteristics of alkali,
alkaline-earth, nonmetallic, transition, and noble metal adatoms on phosphorene. The …

Adsorption of eight organic molecules (acetone, acetonitrile, ammonia, benzene, methane,
methanol, ethanol, and toluene) onto silicene has been investigated using van der Waals …

In the last decade, the highest levels of greenhouse gases (GHG) in the atmosphere have
been recorded, with carbon dioxide (CO2) being one of the GHGs that most concerns …

We determine the chemical activity of (a) carbon site of pristine graphene (pG),(b) Stone-
Wales (SW) defect site, and (c) Single-vacancy of graphene (vG) site towards the adsorption …

The magnetic properties of 2H phase of MoS 2 (2H-MoS 2) and 1T phase of MoS 2 (1T-MoS
2) were investigated both experimentally and theoretically. Lithium (Li) intercalation method …

Abstract Effect of doping of graphene either by boron (B), nitrogen (N), or co-doped by B and
N is studied by density functional theory. Our extensive band structure and density of states …

Based on first-principles calculations, the process of graphene oxidation in ozone under
ultraviolet light is explored by studying the effects of O (3 P) on the structural and electronic …

In this work, effects of oxygen adsorption and diffusion on the stability, morphology, and
charge transfer in single-layer graphene with structural point defects were investigated by …

We report graphyne nanosheet as a carrier for drugs, namely quercetin and 5-fluorouracil to
the target cell for the treatment of hepatocellular carcinoma and colorectal carcinoma, which …

The capability of graphdiyne nanotube is valued as drug delivery system in the delivery of
commercially known drugs namely, Imuran (Azathioprine), which aids in the cure of Crohn's …