L . A . Mancera

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We study the vibrational spectra of small neutral gold (Au2-Au10) and silver (Ag2-Au5) clusters using the vibrational self-consistent field method (VSCF) in order to account for anharmonicity. We report harmonic, VSCF, and correlation-corrected VSCF calculations obtained using a vibrational configuration interaction approach (VSCF/VCI). Our implementation(More)
We present a theoretical framework for the computation of anharmonic vibrational frequencies for large systems, with a particular focus on determining adsorbate frequencies from first principles. We give a detailed account of our local implementation of the vibrational self-consistent field approach and its correlation corrections. We show that our approach(More)
Motivated by a recent detailed experimental study [Y. Ma et al., Phys. Chem. Chem. Phys., 2011, 13, 10741], the structure and local reactivity of PdAg/Pd(111) surface alloys were studied using periodic density functional theory calculations. As a probe of the local reactivity, CO adsorption energies were evaluated as a function of concentration and(More)
11 Available online xxxx 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C T E D P R We have investigated CO adsorption on structurally well-defined PtxAg1 − x/Pt(111) surface alloys, combining temperature-programmed desorption (TPD) and infrared reflection absorption spectroscopy (IRRAS) as well as density functional theory (DFT) based calculations. This is(More)
In a joint experimental and theoretical study, we investigated the formation and morphology of PtCu/Ru(0001) bimetallic surfaces grown at room and higher temperatures under UHV conditions. We obtained the PtCu/Ru(0001) surfaces by deposition of Pt atoms on a previously created Cu/Ru(0001) structure which includes only one Cu monolayer. Bimetallic surfaces(More)
We investigate the nature and role of krypton embedding in small neutral gold clusters. For some of these clusters, we observe a particular site-dependent character of the Kr binding that does not completely follow the criterion of binding at low-coordinated sites, widely accepted for interaction of a noble gas with closed-shell metal systems such as metal(More)
We present a detailed theoretical study of the vibrational spectrum of the neutral Au(7) cluster, aimed at understanding its reported experimental spectrum [P. Gruene et al., Science, 2008, 321, 674]. We study the effect of vibrational anharmonicity, polymorphism, noble gas embedding, and the use of various electronic-structure methods. We use a vibrational(More)
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