Molecular dynamics and DFT study of 38-atom coinage metal clusters

Analysis of Dynamical Peculiarities in Nanoalloys at Subsystems Level: Dynamical Degrees of Freedom, Temperature Differences, and the Chameleon Effect

“…Early studies of the dynamics and thermodynamics of nanoalloys [5][6][7][8][9]11,[15][16][17][18][19][20][21] evolved into an area of intense ongoing research activity (see, e. g., Refs. [22][23][24][25][26][27][28][29][30][31][32][33][34][35][36][37][38] and the citations therein). Dynamical properties of 13-atom Ni/Al clusters have been explored and characterized using global descriptors such as caloric curve, RMS bond length fluctuation in the entire system, and specific heat.…”

Chemical ordering and temperature effects on the thermal conductivity of Ag–Au and Ag–Pd bimetallic bulk and nanocluster systems

“…No melting phenomena occur at 700 K for the current systems. As a matter of fact, the melting temperature for a CuAgAu nanocluster at size 38 57 is around 500 K. For the Au-Cu nanoalloy with size 256, the melting temperature is above 800 K. 58 We mention that the phonon density of states is calculated based on the Beeman-Alben formalism from the velocity auto-correlation function. 59…”

Mapping the Finite-Temperature Behavior of Conformations to Their Potential Energy Barriers: Case Studies on Si6B and Si5B Clusters

“…Based on this surprising revelation, a flurry of computational simulations based on Born–Oppenheimer molecular dynamics followed in attempting to identify the origin of this unanticipated finite-temperature behavior. − Simulations that followed over the years attempted to discern the conformational dynamics followed by the various-sized clusters and the origin of their enhanced thermal stabilities. These computational studies also further revealed that the shape- and size-specific clusters of Au and Sn have enhanced thermal stability as compared to their bulk counterparts, thereby indicating it to be a more general property than thought of among the atomic clusters. , Along with these newer aspects, detailed simulations also highlighted interesting aspects such as the fluxionality of clusters and/or role of factors such as charge in enhancing the stability of a given conformation at finite temperatures. − Several studies continue to follow where the thermal stability of a given conformation or alloy is explored using first-principles-based molecular dynamics. − …”