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We investigate the dependence upon charge of the heat capacities of the magic gold cluster Au20 obtained from density functional based tight binding theory within parallel tempering molecular dynamics and the multiple histogram method. The melting temperatures, determined from heat capacity curves, are found to be 1102 K for neutral Au20 and only 866 and 826 K for Au{20} cations and anions respectively. The present work proves that a single charge quantitatively affects the thermal properties of the twentymer even for a global property such as melting.
We study the initial stages of homogeneous melting of a hexagonal ice crystal at coexistence and at moderate superheating. Our trajectory-based computer simulation approach provides a comprehensive picture of the events that lead to melting; from the
New model describing the pressure effect on the melting temperature is proposed by using four assumptions. One, the average wavelength of the phonon vibration at the Debye temperature corresponds to the length of the unit cell. Two, the phonon vibrat
Pressure-melting temperature relationship is proposed and tested against the experiments of metals (Pt and Al), salt (NaCl), and ceramic (MgO) with positive results. The equation contains one open parameter which remains constant for the investigated
The ionization constant of water Kw is currently determined on the proton conductivity sigma1 which is measured at frequencies lower than 10^7 Hz. Here, we develop the idea that the high frequency conductivity sigma2 (~10^11 Hz), rather than sigma1 r
We report that gold thermally deposited onto n-layer graphenes interacts differently with these substrates depending on the number layer, indicating the different surface properties of graphenes. This results in thickness-dependent morphologies of go