Peculiar features of heat capacity for Cu and Ni nanoclusters

On the size dependence of the surface energy of metal nanoclusters

“…At the same time, the distances between the closest neighbors corresponding to radius r 1 of the first coordination sphere in clusters with the IS and fcc structure are almost equal, because these particles are densely packed. Radii (i ≥ 2) of other coordination spheres for particles with an IS and fcc structure are also very close to each other, as follows, in particular, from our molecular dynamics calcula tions [27][28][29][30] performed with the use of the TBP. In addition, these results show that, up to melting tem perature, the presence of atoms over solid metal parti cles may be ignored.…”

“…Since it is difficult to derive an analytical expression for potential that would be valid at an arbitrary value of radial coordinate r we, in this work, directly calculate the value of relevant to the particle center, and the value for an external mono layer. The results of our molecular dynamics studies [27][28][29][30] have shown that, for metal nanoclusters in the solid state even at temperatures close to the melting point, the identification of an external atomic mono layer does not encounter any difficulties. Further more, the function may be approximated using the linear interpolation of and values.…”

“…This potential was tested in [26] when calculating the thermodynamic and elastic char acteristics of Al and Pb bulk metal phases. We have successfully used it previously [27][28][29][30] for determin ing the thermodynamic and structural characteristics of metal nanoclusters.…”

Thermal properties of lipid bilayers derived from the transient heating regime of upconverting nanoparticles

“…20 nm display a drastic increase in the specific heat capacity. [31][32][33] To determine the specific heat capacity of the lipid bilayer we consider that the heat capacity of the lipid bilayer-capped UCNPs dispersed in H2O also comprises a contribution from the lipid bilayer, namely, 𝑚 N 𝑐 N = 𝑚 p 𝑐 p + 𝑚 S 𝑐 S + 𝑚 L 𝑐 L , where 𝑚 L and 𝑐 L are the mass and specific heat capacity of the lipid bilayer, respectively. The values of the heat capacity of the lipid bilayer are similar when determined using either the calculated photophysical (715±57 J•kg −1 •K −1 ) or the Commented [CD1]: Why Tss and not deltaTss?…”

On the Conundrum of the Heat Capacityof Metallic Nanoclasters

“…Taking into account the mysterious behavior of the specific heat capacity of nanoclusters and nanostructured materials, in [12] we studied the heat capacity of the metal nanoclusters (nickel and copper) using molecular dynamics computer experiment and the tight-binding potential [13] proposed to describe the interatomic interactions in transition metals. In these computer simulations we really observed the increasing of the heat capacity compared to that of corresponding bulk phases, but not so significant as in most of the above mentioned experimental works.…”