Density functional molecular dynamical simulations have been performed on Ga17 and Ga13 clusters to understand the recently observed higher-than-bulk melting temperatures in small gallium clusters [G.A. Breaux et al., Phys. Rev. Lett. 91, 215508 (2003)]. The specific-heat curve, calculated with the multiple-histogram technique, shows the melting temperature to be well above the bulk melting point of 303 K, viz., around 650 and 1400 K for Ga17 and Ga13, respectively. The higher-than-bulk melting temperatures are attributed mainly to the covalent bonding in these clusters, in contrast with the covalent-metallic bonding in the bulk
The thermal behavior of germanium clusters is studied by using tight-binding molecular dynamics. The...
We report the results of detailed thermodynamic investigations of the Sn20 cluster using density-fun...
The melting-like transition in sodium clusters Na_N, with N = 55, 92, and 142 is studied by using co...
Density functional molecular dynamical simulations have been performed on Ga17 and Ga13 clusters to ...
Gallium is a molecular solid with many unique properties. Comprised of Ga2 dimers but exhibiting met...
Experiments and simulations have been performed to examine the finite-temperature behavior of Ga17+ ...
Recent experimental results have reported surprising variations in the shapes of the heat capacity c...
Density-functional simulations have been performed on Na55, Na92, and Na142 clusters in order to und...
Nanoalloys (a finite framework of two or more metal atoms) represent a rapidly growing field owing t...
A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters,...
Phase diagrams are the most reliable way of predicting phase changes in a system. In this work, we c...
International audienceThe present work highlights the links between melting properties and structura...
Density functional molecular dynamics simulations have been carried out to understand the finite tem...
We investigate the interplay of particle number, N, and structural properties of selected clusters w...
The molecular nature (Ga2)n of gallium makes this an interesting metal to investigate for the develo...
The thermal behavior of germanium clusters is studied by using tight-binding molecular dynamics. The...
We report the results of detailed thermodynamic investigations of the Sn20 cluster using density-fun...
The melting-like transition in sodium clusters Na_N, with N = 55, 92, and 142 is studied by using co...
Density functional molecular dynamical simulations have been performed on Ga17 and Ga13 clusters to ...
Gallium is a molecular solid with many unique properties. Comprised of Ga2 dimers but exhibiting met...
Experiments and simulations have been performed to examine the finite-temperature behavior of Ga17+ ...
Recent experimental results have reported surprising variations in the shapes of the heat capacity c...
Density-functional simulations have been performed on Na55, Na92, and Na142 clusters in order to und...
Nanoalloys (a finite framework of two or more metal atoms) represent a rapidly growing field owing t...
A systematic and detailed investigation of the finite-temperature behavior of small sodium clusters,...
Phase diagrams are the most reliable way of predicting phase changes in a system. In this work, we c...
International audienceThe present work highlights the links between melting properties and structura...
Density functional molecular dynamics simulations have been carried out to understand the finite tem...
We investigate the interplay of particle number, N, and structural properties of selected clusters w...
The molecular nature (Ga2)n of gallium makes this an interesting metal to investigate for the develo...
The thermal behavior of germanium clusters is studied by using tight-binding molecular dynamics. The...
We report the results of detailed thermodynamic investigations of the Sn20 cluster using density-fun...
The melting-like transition in sodium clusters Na_N, with N = 55, 92, and 142 is studied by using co...