The use of lithium-decorated phosphorene for hydrogen storage is significantly limited due
to metal aggregation on substrates. Despite considerable research and effort in the literature …

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 …

In this study, we perform a theoretical investigation using the density functional tight-binding
(DFTB) approach for the structural analysis and electronic structure of anatase, brookite and …

The sensing and diameter-dependent properties of armchair Boron Nitride nanotubes
(BNNTs) were scrutinized based on density functional theory (DFT) to find out their …

Abstract Bi 2 S 3 and Fe 3 O 4 nanostructures as well as Bi 2 S 3@ Fe 3 O 4
nanocomposites were produced using hydrothermal synthesis. Scanning electron …

Octuplet arrangements of intra-molecular junctions (IJs) are selected and studied in order to
forecast each one's atomic structure, quantum density of states of CNTs with imperfections …

In this study, we propose a new type of a BN analogue of two-dimensional (2D) graphdiyne.
By DFTB, we carried out the changes in the electronic and optical properties of BNdiyne …

Abstract Machine Learning (ML) has been recently used to make sense of large volume of
data as data-driven methods to identify correlations and then examine material properties in …

The tailored design of nanoparticles becomes more important with the advancement of
heterogeneous catalysis and materials science. The formation of nanoparticles in catalysts …

This paper studied the microscopic mechanism of the gas phase nucleation reaction during
the TiCl 4 oxidation‒reduction reaction and the inhibition effect of the nucleation inhibitor …