4 papers
An Ab Initio Study of the Structures and Relative Stabilities of Doubly Charged [(NaCl)m(Na)2]2+ Cluster Ions
Andres Aguado
We present ab initio perturbed ion calculations on the structures and relative stabilities of doubly charged [(NaCl)_m(Na)_2]2+ cluster ions. The obtained stabilities show excellen…
Structures and Stabilities of CaO and MgO Clusters and Cluster Ions: An alternative interpretation of the experimental mass spectra
Andres Aguado, Jose M. Lopez
The structures and relative stabilities of doubly-charged nonstoichiometric (CaO)Ca (n=1--29) cluster ions and of neutral stoichiometric (MgO) and (CaO) (n=3,6,9…
Melting in large sodium clusters: An orbital-free molecular dynamics study
Andres Aguado, Jose M. Lopez, Julio A. Alonso +1
The melting-like transition in sodium clusters Na_N, with N=55, 92, and 142 is studied by using constant-energy molecular dynamics simulations. An orbital-free version of the Car-P…
Calculation of the Band Gap Energy of Ionic Crystals
A. Aguado, A. Ayuela, J. M. Lopez +2
The band gap of alkali halides, alkaline-earth oxides, Al2O3 and SiO2 crystals has been calculated using the Perturbed-Ion model supplemented with some assumptions for the treatmen…