86 citations · 404 across the 17 of their papers we have counts for
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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…
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…
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…
Orbital-Free Molecular Dynamics Simulations of Melting in Na8 and Na20: Melting in Steps
Andres Aguado, Jose M. Lopez, Julio A. Alonso +1
The melting-like transitions of Na8 and Na20 are investigated by ab initio constant energy molecular dynamics simulations, using a variant of the Car-Parrinello method which employ…
Structures and Stabilities of Doubly-charged (MgO)nMg2+ (n=1-29) Cluster Ions
Andres Aguado, Francisco Lopez-Gejo, Jose M. Lopez
Ab initio perturbed ion plus polarization calculations are reported for doubly-charged nonstoichiometric (MgO)nMg2+ (n=1-29) cluster ions. We consider a large number of isomers wit…
Ab initio calculations of structures and stabilities of (NaI)_nNa+ and (CsI)_nCs+ cluster ions
A. Aguado, A. Ayuela, J. M. Lopez +1
Ab initio calculations using the Perturbed Ion model, with correlation contributions included, are presented for nonstoichiometric (NaI)_nNa+ and (CsI)_nCs+ (n=1-14) cluster ions.…
Structure and Bonding in Small Neutral Alkali-Halide Clusters
A. Aguado, A. Ayuela, J. M. Lopez +1
The structural and bonding properties of small neutral alkali-halide clusters (AX)n, with n less than or equal to 10, A=Li, Na, K, Rb and X=F, Cl, Br, I, are studied using the ab i…
Structural and Electronic Properties of Small Neutral (MgO)n Clusters
E. de la Puente, A. Aguado, A. Ayuela +1
Ab initio Perturbed Ion (PI) calculations are reported for neutral stoichiometric (MgO)n clusters (n<14). An extensive number of isomer structures was identified and studied. For t…
Theoretical Study of Small (NaI)n Clusters
A. Aguado, A. Ayuela, J. M. Lopez +1
A systematic theoretical study of stoichiometric clusters (NaI)n up to n=15 is performed using the ab initio Perturbed-Ion (PI) model. The structures obtained are compared to previ…