Surface energy of nanoparticles – influence of particle size and structure

• Dieter Vollath,
• Franz Dieter Fischer and
• David Holec

Beilstein J. Nanotechnol. 2018, 9, 2265–2276, doi:10.3762/bjnano.9.211

• particle size. Different approaches, such as classical thermodynamics calculations, molecular dynamics simulations, and ab initio calculations, exist to predict this quantity. Generally, considerations based on classical thermodynamics lead to the prediction of decreasing values of the surface energy with

• particle size is found. The main conclusion of this work is that surface energy values for the equivalent bulk materials should be used if detailed data for nanoparticles are not available. Keywords: ab initio calculations; classical thermodynamics; molecular dynamics simulation; surface energy; surface

• ] indicate the correctness of this finding. Since a direct measurement of the surface energy of nanoparticles is more or less impossible, many attempts have been made to calculate this quantity. It is astonishing and disconcerting that calculations based either on classical thermodynamics or on molecular

Molecular machines operating on the nanoscale: from classical to quantum

• Igor Goychuk

Beilstein J. Nanotechnol. 2016, 7, 328–350, doi:10.3762/bjnano.7.31

• case of thermal heat engines, the source of energy is provided by heat exchange with two heat reservoirs or baths at different temperatures, T1, and T2 > T1, with the maximum possible Carnot efficiency of ηC = 1 − T1/T2 [7]. This very famous textbook result of classical thermodynamics (or rather

Two-phase equilibrium states in individual Cu–Ni nanoparticles: size, depletion and hysteresis effects

• Aram S. Shirinyan

Beilstein J. Nanotechnol. 2015, 6, 1811–1820, doi:10.3762/bjnano.6.185

• remember the size effect on the shift of phase diagram curves based on general thermodynamic approach. For a bulk material classical thermodynamics finds the equilibrium states related to the concavity (or convexity) of energy potentials after the so called Gibbs method of geometrical thermodynamics: first

• classical thermodynamics for transforming multicomponent nanosystems yields the monotonic as well as nonmonotonic curves with a maximum and minimum (cases 1–6, 8 and 9 in Figure 3). Changing the temperature T of the particle (by other fixed parameters) or changing the number N0 (by other fixed parameters

• number of atoms Nn. The case 7 represents the classical Gibbs thermodynamics and curves 1–6, 8 and 9 – the modification of the classical thermodynamics for transforming multicomponent isolated nanosystems, cases 4, 5 and 9 give stable two-phase states; cases 4–6 and cases 8 and 9 correspond to transition