5 papers
Size--sensitive melting characteristics of gallium clusters: Comparison of Experiment and Theory for Ga and Ga
Sailaja Krishnamurty, S. Chacko, D. G. Kanhere +3
Experiments and simulations have been performed to examine the finite-temperature behavior of Ga and Ga clusters. Specific heats and average collision cro…
On the observed irregular melting temperatures of free sodium clusters
S. Chacko, D. G. Kanhere, S. A. Blundell
Density--functional simulations have been performed on Na, Na and Na clusters in order to understand the experimentally observed melting properties [M. Schmid…
Why do gallium clusters have a higher melting point than the bulk?
S. Chacko, Kavita Joshi, D. G. Kanhere +1
Density functional molecular dynamical simulations have been performed on Ga and Ga clusters to understand the recently observed higher-than-bulk melting temperatures…
Evolution in the structural and bonding properties of Aluminum-Lithium clusters
S. Chacko, D. G. Kanhere, V. V. Paranjape
We present a systematic study of the geometries, energetics, electronic structure and bonding in various Al-Li clusters viz. AlnLin (=1-11), Al, Al, AlLi, Al$…
Ab initio density functional investigation of B_24 cluster: Rings, Tubes, Planes, and Cages
S. Chacko, D. G. Kanhere, I. Boustani
We investigate the equilibrium geometries and the systematics of bonding in various isomers of a 24-atom boron cluster using Born-Oppenheimer molecular dynamics within the framewor…