3,610 research outputs found
CO adsorption on metal surfaces: a hybrid functional study with plane wave basis set
We present a detailed study of the adsorption of CO on Cu, Rh, and Pt (111)
surfaces in top and hollow sites. The study has been performed using the local
density approximation, the gradient corrected functional PBE, and the hybrid
Hartree-Fock density functionals PBE0 and HSE03 within the framework of
generalized Kohn-Sham density functional theory using a plane-wave basis set.
As expected, the LDA and GGA functionals show a tendency to favor the hollow
sites, at variance with experimental findings that give the top site as the
most stable adsorption site. The PBE0 and HSE03 functionals reduce this
tendency. In fact, they predict the correct adsorption site for Cu and Rh but
fail for Pt. But even in this case, the hybrid functional destabilizes the
hollow site by 50 meV compared to the PBE functional. The results of the total
energy calculations are presented along with an analysis of the projected
density of states.Comment: 32 pages, 6 tables, 3 figures. (Re)Submitted to Phys. Rev. B; LDA
results added in the tables; minor changes in the tex
Communicating Mission and Building Library Brand Using Taglines, Slogans, or Logos
We live in a visual society. Everywhere you
go, you can see various eye-catching logos, trademarks, service marks, and other identifying marks for organizations. These extend to the Internet, perhaps the most eye-appealing resource ever, where librarians increasingly use its power and reach to
communicate with their publics using Flash, animated GIFs, and both audio and video messages
Against Secrecy: The Social Cost of International Dispute Settlement
For decades, the scope of international legal commitments has expanded to cover policy areas previously considered to be exclusive sovereign domains of the State. In tandem with expanding scope there has been a decisive shift of authority and decision-making power to legal actors across many domains of public international law-such as in public finance, human rights, investment, and environmental regulation
Azuleno[8,8a,1,2-def]heptalen
Die Darstellung von Methyl-Derivaten des noch nicht bekannten Azuleno[8.8a,1,2-dej]heptalens (Dicyclohept[cd-ij]-azulen) (1a) gelingt mit Hilfe eines einfachen Syntheseprinzips, das sich mehrfach bereits bei der Herstellung polycyclisch konjugierter nichtbenzoider Systeme bewährte[¹]
Azuleno[8,8a,1,2-def]heptalene
Methyl derivatives of the still unknown hydrocarbon (1a) azuleno[8,8a,1,2-def]heptalene (dicyclohept[cd-ij]azulene) can be prepared by a simple process that has already repeatedly proved its value for preparation of polycyclic condensed non-benzenoid systems[¹]
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