Investigation of Interaction of Noble Metals (Cu, Ag, Au, Pt and Ir) with Nanosheets

Abstract

Two-dimensional nanomaterials, such as graphene and hexagonal boron nitride nanosheets, have attracted tremendous interest in the research community and as a starting point for the development of nanotechnology. Using classical applied mathematical modeling, we derive explicit analytical expressions to determine the binding energies of noble metals, including copper, silver, gold, platinum and iridium (Cu, Ag, Au, Pt and Ir) atoms, on graphene and hexagonal boron nitride nanosheets. We adopt the 6–12 Lennard–Jones potential function, together with the continuous approach, to determine the preferred minimum energy position of an offset metal atom above the surface of the graphene and hexagonal boron nitride nanosheets. The main results of this study are analytical expressions of the interaction energies, which we then utilize to report the mechanism of adsorption of the metal atoms on graphene and hexagonal boron nitride surfaces. The results show that the minimum binding energy occured when Cu, Ag, Au, Pt and Ir were set at perpendicular distances in the region from 3.302 Å to 3.683 Å above the nanosheet surface, which correspond to adsorption energies in the region ranging from 0.842 to 2.978 (kcal/mol). Our results might assist in providing information on the interaction energies between the metal atoms and the two-dimensional nanomaterials.

Adsorption of Ethanol, Water, and Ethanol–Water Dimers on Open-Ended Graphene Capillaries Studied by Ab Initio Methods: Unraveling the Ethanol and Water Attachment at the Edges

“…Such results indicate that a suction force toward the GC center acts on the Side-on ethanol molecule. These findings are in line with analytical calculations that reported the existence of a van der Waals suction force acting on a carbon atom, a Fe atom, a fullerene molecule, and a single-strand DNA molecule close to the edge of an open-ended carbon nanotube (CNT).…”

Quasi-van der Waals Epitaxial Recrystallization of a Gold Thin Film into Crystallographically Aligned Single Crystals

“…In contrast, the Au/hBN sample showed no such epitaxial relationship, as shown in the SAED pattern of Figure f. It is noteworthy that the epitaxial recrystallization can be induced even by a weak vdW interaction at the heterointerface …”

“…It is noteworthy that the epitaxial recrystallization can be induced even by a weak vdW interaction at the heterointerface. 36 To confirm the qvdW epitaxial relationship between gold and hBN, we compared the atomic structure of the hBNpassivated gold crystal with a simulated result, as shown in Figure 3a,b. The high-resolution (HR) TEM image of the recrystallized gold crystal passivated with hBN (Figure 3a) shows the same plane-view atomic structure as the simulated one shown in Figure 3b.…”