[HTML][HTML] Hexagonal boron nitride monolayers on metal supports: Versatile templates for atoms, molecules and nanostructures
W Auwärter - Surface Science Reports, 2019 - Elsevier
Hexagonal boron nitride (hBN) monolayers have attracted considerable interest as
atomically thin sp 2-hybridized sheets that are readily synthesized on various metal …
atomically thin sp 2-hybridized sheets that are readily synthesized on various metal …
Effect of adatoms and molecules on the physical properties of platinum-doped and-substituted silicene: A first-principles investigation
In this study, we investigate the adsorption properties of Pt-doped and-substituted silicene
by means of first-principles computations. The Pt adsorption and substitution on silicene are …
by means of first-principles computations. The Pt adsorption and substitution on silicene are …
First-principles investigation of graphitic carbon nitride monolayer with embedded Fe atom
Density-functional theory (DFT) calculations with spin-polarized generalized gradient
approximation and Hubbard U correction are carried out to investigate the mechanical …
approximation and Hubbard U correction are carried out to investigate the mechanical …
[HTML][HTML] Adsorption of atoms and molecules on s-triazine sheet with embedded manganese atom: First-principles calculations
The mechanical, structural, electronic and magnetic properties of s-triazine sheet (C 6 N 6)
with embedded Mn atom (Mn–C 6 N 6) is investigated under the influence of external …
with embedded Mn atom (Mn–C 6 N 6) is investigated under the influence of external …
[PDF][PDF] First principle study of structural, elastic and electronic properties of hexagonal boron nitride (Hex–BN) single layer
A Shuaibu, OJ Adeyemi… - American Journal of …, 2019 - researchgate.net
In this work, the structural and electronic properties of hexagonal boron nitride sheet have
been calculated within the density functional theory as implemented in Quantum …
been calculated within the density functional theory as implemented in Quantum …
Boron nitride nanoribbons with single vacancy defects and doped with 3d transition metals: A first-principles study
J Yin, Y Wang, L Bi, S Ren, G Yan, X Huang… - Materials Today …, 2021 - Elsevier
The structural stability, together with the electronic and magnetic properties of zigzag boron
nitride nanoribbons (ZBNNRs) with single vacancy defects and doped with ten 3d transition …
nitride nanoribbons (ZBNNRs) with single vacancy defects and doped with ten 3d transition …
A DFT study of the nuclear magnetic properties of fullerenes
K Kalateh, S Kheirollahpoor - International Journal of New Chemistry, 2015 - ijnc.ir
The stable configurations, electronic structure and magnetic properties of B16N16, B8C24,
Al and P inserted (BC3) 8 was studied by performing density functional theory (DFT) …
Al and P inserted (BC3) 8 was studied by performing density functional theory (DFT) …
Density functional study of Cr atom adsorption on hydrogen-terminated armchair boron nitride nanoribbons
In this paper, stable geometric, electric and magnetic properties of chromium (Cr) atom
adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNR) are …
adsorption on armchair hydrogen edge-terminated boron nitride nanoribbon (A-BNNR) are …