J. Ulises Reveles

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The geometry optimization in delocalized internal coordinates is discussed within the framework of the density functional theory program deMon. A new algorithm for the selection of primitive coordinates according to their contribution to the nonredundant coordinate space is presented. With this new selection algorithm the excessive increase in computational(More)
The neutral copper aluminum cluster complex Al 12 CuM 3 [M = K, K 3 O, and K(2,2,2-crypt)] has been investigated at the PBE96 level of theory. It is found that Al 12 Cu could be considered a superatom mimic of a phosphorus atom. It shows large electron affinity and is able to receive three electrons from elements or compounds with low ionization energies(More)
The quantum states in small, compact metal clusters are bunched into electronic shells with electronic orbitals resembling those in atoms, enabling classification of stable clusters as superatoms. The filling of superatomic orbitals, however, does not generally follow Hund's rule, and it has been proposed that magnetic superatoms can be stabilized by doping(More)
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