B. R. Shub’s research while affiliated with Scientific Center of RAS in Chernogolovka and other places

... Thus, formula (11) more flexibly describes calculations in the electron gas approximation over the entire range of distances (at ) than formulas (9) and (10), and it can be useful in studying the properties of real gases and liquids using molecular dynamics and Monte Carlo methods. In addition, potential (11) seems promising for creating simplified numerical models of adsorption phenomena in nanosized systems, which are effectively studied using electron density functional theory [29][30][31][32][33]. Table 1 shows the parameters of potentials (9)-(11), calculated using formulas (1)-(7), in the given interval of interatomic distances. ...

Reference:

Noncovalent Interaction of Carbon, Silicon, and Germanium Atoms

... Thus, formula (11) more flexibly describes calculations in the electron gas approximation over the entire range of distances (at ) than formulas (9) and (10), and it can be useful in studying the properties of real gases and liquids using molecular dynamics and Monte Carlo methods. In addition, potential (11) seems promising for creating simplified numerical models of adsorption phenomena in nanosized systems, which are effectively studied using electron density functional theory [29][30][31][32][33]. Table 1 shows the parameters of potentials (9)-(11), calculated using formulas (1)-(7), in the given interval of interatomic distances. ...

Reference:

Noncovalent Interaction of Carbon, Silicon, and Germanium Atoms

... The results obtained seem to contradict to the known data on the interaction of CO with NiO [33], as well as the results of studying the interaction of CO with oxidized copper nanoparticles [24] and nanostructured gold-copper systems [34] in the presence of an electric field. According to recent data, the reduction of copper oxide is accelerated, provided that the carbon atom of a CO molecule is oriented toward the surface of the nanoparticle (i.e., at sample potential ϕ > 0 V relative to the ground potential); in the opposite case (at ϕ < 0 V), it slows down. ...

Reference:

Interaction of Gold and Nickel Nanoparticles with Molecular Hydrogen and Carbon Monoxide in the Presence of an Electric Field

... Thus, formula (11) more flexibly describes calculations in the electron gas approximation over the entire range of distances (at ) than formulas (9) and (10), and it can be useful in studying the properties of real gases and liquids using molecular dynamics and Monte Carlo methods. In addition, potential (11) seems promising for creating simplified numerical models of adsorption phenomena in nanosized systems, which are effectively studied using electron density functional theory [29][30][31][32][33]. Table 1 shows the parameters of potentials (9)-(11), calculated using formulas (1)-(7), in the given interval of interatomic distances. ...

Reference:

Noncovalent Interaction of Carbon, Silicon, and Germanium Atoms

... One can conclude that bonding with any nickel surface is stronger for O adatoms than for H. This result corresponds to the STM/STS experiments, indicating that nickel nanoparticles remain oxidized even after a prolonged reduction in the sample in hydrogen at 600 K [27]. It can also be noticed that O bonding with the surfaces is more stable compared to H, since the diffusion barriers for O are higher. ...

Reference:

Surface Structure Effects on H and O Adsorption on Gold, Nickel and Platinum Nanoparticles

... Thus, formula (11) more flexibly describes calculations in the electron gas approximation over the entire range of distances (at ) than formulas (9) and (10), and it can be useful in studying the properties of real gases and liquids using molecular dynamics and Monte Carlo methods. In addition, potential (11) seems promising for creating simplified numerical models of adsorption phenomena in nanosized systems, which are effectively studied using electron density functional theory [29][30][31][32][33]. Table 1 shows the parameters of potentials (9)-(11), calculated using formulas (1)-(7), in the given interval of interatomic distances. ...

Reference:

Noncovalent Interaction of Carbon, Silicon, and Germanium Atoms

... The contribution of internal atoms can be neglected, since hydrogen atoms cannot diffuse into the volume of gold nanoparticles [10]. Previously obtained experimental and quantum chemical modeling data showed that for hydrogen atoms, the state above the surface of the gold cluster is energetically more favorable than the state in the bulk [46]. Also, the contribution to the properties of corner and edge atoms is very different too. ...

Reference:

Difference in the Catalytic Activity of Atoms in the Corners and at the Edges of Gold Nanoparticles: Hydrogen Isotope Exchange Reaction

... Recently, it has been shown [21][22][23][24] that many chemical reactions can be accelerated or slowed down under the influence of an electric field. This phenomenon is observed, e.g., for the Diels-Alder reaction proceeding in the tunneling contact of the scanning tunneling microscope (STM) [21], as well as for the Mizoroki-Heck reactions [22]. ...

Reference:

Interaction of Gold and Nickel Nanoparticles with Molecular Hydrogen and Carbon Monoxide in the Presence of an Electric Field

... Thus, nickel can be used as an accumulator and conductor of H. This is consistent with earlier works, where nickel was considered as a component of bimetallic nanostructures [28]. From the perspective of H adsorption and diffusion over nickel surfaces, O adatoms are some kind of catalytic poison, strongly bonding with surfaces and blocking the active sites. ...

Reference:

Surface Structure Effects on H and O Adsorption on Gold, Nickel and Platinum Nanoparticles

... Approaches providing high spatial and temporal resolution and a control of local "chemical sensititvity" are needed to identify the contribution of components to the properties of the goldcopper catalyst. The method of scanning tunneling microscopy and spectroscopy (STM/STS) corresponds to these conditions [13][14][15][16][17][18][19][20][21]. In addition, the scanning tunneling microscope provides electric field magnitude strong enough to study its effect on chemical reactions. ...

Reference:

Interaction of Gases with Single Clusters of Gold and Copper-based Nanoparticles in the Presence of Electric Fields