86 citations · 404 across the 17 of their papers we have counts for
17 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…
Ga+, In+ and Tl+ Impurities in Alkali Halide Crystals: Distortion Trends
Andrés Aguado
A computational study of the doping of alkali halide crystals (AX: A = Na, K; X = Cl, Br) by ns2 cations (Ga+, In+ and Tl+) is presented. Active clusters of increasing size (from 3…
Emergence of Bulk CsCl Structure in (CsCl)nCs+ Cluster Ions
Andres Aguado
The emergence of CsCl bulk structure in (CsCl)nCs+ cluster ions is investigated using a mixed quantum-mechanical/semiempirical theoretical approach. We find that rhombic dodecahedr…
Melting behavior of large disordered sodium clusters
Andrés Aguado
The melting-like transition in disordered sodium clusters Na_N, with N=92 and 142 is studied by using a first-principles constant-energy molecular dynamics simulation method. Na_14…
An orbital-free molecular dynamics study of melting in K_20, K_55, K_92, K_142, Rb_55 and Cs_55 clusters
Andrés Aguado
The melting-like transition in potasium clusters K_N, with N=20, 55, 92 and 142, is studied by using an orbital-free density-functional constant-energy molecular dynamics simulatio…
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…