MC Heaven, JM Merritt… - Annual review of physical …, 2011 - annualreviews.org
Beryllium clusters provide an ideal series for exploring the evolution from discrete molecules to the metallic state. The beryllium dimer has a formal bond order of zero, but the molecule is …
The structure, growth, and bonding nature of Mg n (n= 2–13) clusters is studied using the density-functional molecular-dynamics method and the simulated annealing technique …
Using constant-energy molecular-dynamics simulations, we have studied the binding energies and melting behavior of Ni N, Pd N, Au N, and Ag N clusters (N= 2–23) on the …
Electronic structures and binding energies of Al 13, Al 43, and Al 55 clusters with I h and fcc (O h) symmetries are calculated by density-functional theory (DFT) with a spin-unrestricted …
Evolutionary searches using the USPEX method (Universal Structure Predictor: Evolutionary Xtallography) combined with density functional theory (DFT) calculations were performed to …
G Ortiz, P Ballone - Physical Review B, 1991 - APS
Ab initio pseudopotentials for the IIA and IIB elements have been generated in the framework of density-functional theory, including gradient corrections to the local-density …
We report the results of an extensive structural study of Na13, Mg13, Al13, and Si13 carried out with the Car–Parrinello method. Several and mostly unforeseen noncrystalline structures …