Juan M García-Lastra

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Despite their importance in physics and chemistry, the origin and extent of the scaling relations between the energetics of adsorbed species on surfaces remain elusive. We demonstrate here that scalability is not exclusive to adsorbed atoms and their hydrogenated species but rather a general phenomenon between any set of adsorbates bound similarly to the(More)
Perovskite oxides with general formula AMO3 have a large variety of applications as dielectrics and piezoelectrics, ferroelectrics and/or ferromagnetic materials, among others. Rare earth and alkaline earth metal perovskites are useful as catalysts for hydrogen generation, as oxidation catalysts for hydrocarbons, and as effective and inexpensive(More)
Platinum is a prominent catalyst for a multiplicity of reactions because of its high activity and stability. As Pt nanoparticles are normally used to maximize catalyst utilization and to minimize catalyst loading, it is important to rationalize and predict catalytic activity trends in nanoparticles in simple terms, while being able to compare these trends(More)
J. M. Garcia-Lastra,1,2 C. Rostgaard,1 A. Rubio,2 and K. S. Thygesen1 1Center for Atomic-Scale Materials Design (CAMD), Department of Physics, Technical University of Denmark, DK-2800 Kongens Lyngby, Denmark 2ETSF Scientific Development Centre, Depto. Física de Materiales, Centro de Física de Materiales CSIC-UPV/EHU and DIPC, Universidad del País Vasco(More)
The lowest electronic excitations of benzene and a set of donor-acceptor molecular complexes are calculated for the gas phase and on the Al(111) surface using the many-body Bethe-Salpeter equation. The energy of the charge-transfer excitations obtained for the gas phase complexes are found to be around 10% lower than the experimental values. When the(More)
Various phases of binary molecular assemblies of perfluorinated Cu-phthalocyanine (F₁₆CuPc) and pentacene were examined using scanning tunneling microscopy (STM). Alloying, solid solutions, phase separation, and segregation were observed in assemblies on monolayers according to the mixture ratios. The main driving force behind such molecular blending is(More)
We use density functional theory to study the effect of molecular adsorbates on the conductance of metallic carbon nanotubes (CNT). The five molecules considered (NO2, NH2, H, COOH, OH) lead to very similar scattering of the electrons. The adsorption of a single molecule suppresses one of the two available transport channels at the Fermi level while the(More)
Metal-organic interfaces based on copper-phthalocyanine monolayers are studied in dependence of the metal substrate (Au versus Cu), of its symmetry [hexagonal (111) surfaces versus fourfold (100) surfaces], as well as of the donor or acceptor semiconducting character associated with the nonfluorinated or perfluorinated molecules, respectively. Comparison of(More)
The band structure and optical absorption spectrum of lithium peroxide (Li(2)O(2)) is calculated from first-principles using the G(0)W(0) approximation and the Bethe-Salpeter equation, respectively. A strongly localized (Frenkel type) exciton corresponding to the π(∗)→σ(∗) transition on the O(2)(-2) peroxide ion gives rise to a narrow absorption peak around(More)
It is known that breaking the scaling relations between the adsorption energies of *O, *OH, and *OOH is paramount in catalyzing more efficiently the reduction of O2 in fuel cells and its evolution in electrolyzers. Taking metalloporphyrins as a case study, we evaluate here the adsorption energies of those adsorbates on the metal centers Cr, Mn, Fe, Co, Ni(More)