Cu(100), Cu(110), Ag(111},Au(111), and Au(100}), a semimetal [Sb(100}],and a layered compound {1T-TiS2). Data for Au{111) show that image-potential states exist even in the presence of bulk states. The coupling with bulk states is weak as indicated by the narrow {&0.1 eV) width of the image states. The binding energies of the lowest state cluster around 0.7 eV for a variety of metal and semimet...

In the title compound, [Cu(2)(C(4)H(4)O(4))(C(10)H(8)N(2))(4)]C(4)H(4)O(4)·12H(2)O, C(10)H(8)N(2)), the centrosymmetic dinuclear cations, succinate anions and water mol-ecules are hydrogen bonded into layers parallel to (010). The Cu atom is square-pyramidally coordinated by one atom of the succinato ligand and four N atoms of two 2,2'-bipyridine ligands. The 12 water mol-ecules form a new type...

A new family of magic cluster structures is found by genetic global optimization, whose results are confirmed by density functional calculations. These clusters are Ag-Ni and Ag-Cu nanoparticles with an inner Ni or Cu core and an Ag external shell, as experimentally observed for Ag-Ni, and present a polyicosahedral character. The interplay of the core-shell chemical ordering with the polyicosah...

Medium-sized double magic metal clusters, Al@Ag(54) (-) and Al@Cu(54) (-), are predicted based on unbiased global search and density functional calculation. Both bimetallic core-shell clusters have icosahedral symmetry, and they are much lower in energies than all other low-lying isomers. In contrast, the icosahedral cluster Al@Au(54) (-) is a high-energy isomer. Both Al@Ag(54) (-) and Al@Cu(54...

We report on the self-assembly of Fe adatoms on a Cu(111) surface that is patterned by a metal-organic honeycomb network, formed by coordination of dicarbonitrile pentaphenyl molecules with Cu adatoms. Fe atoms landing on the metal surface are mobile and steered by the quantum confinement of the surface state electrons towards the center of the network hexagonal cavities. In cavities hosting mo...

A highly porous metal-organic framework (Cu-TDPAT), constructed from a paddle-wheel type dinuclear copper cluster and 2,4,6-tris(3,5-dicarboxylphenylamino)-1,3,5-triazine (H₆TDPAT), has been tested in Ullmann and Goldberg type C-N coupling reactions of a wide range of primary and secondary amines with halobenzenes, affording the corresponding N-arylation compounds in moderate to excellent yield...

In the title polymeric compound, [Cu2(HCO2)4(C6H12N4)] n , the Cu(II) atom is five-coordinated in a square-pyramidal geometry that is defined by four O atoms from four formate ligands and one N atom from a hexa-methyl-ene-tetra-mine ligand. The two Cu(II) atoms are separated by 2.6850 (7) Å, and together with the four formate ligands they form a paddle-wheel unit. The hexa-mine ligand uses only...

Using spin-polarized density functional theory calculations, we study binding properties of small metal nanoclusters (Cu(13) and Al(13)) onto carbon nanotubes (CNTs). On defect-free CNTs, the binding affinity with the Cu or Al cluster is very weak. When various defects such as vacancies, substitutional nickel defects, and nickel adatoms are introduced in CNTs to increase the binding strength, t...

The morphological evolution of nanoscale precipitates in Al–Cu alloys is studied by integrating first-principles calculations, the mixed-space cluster expansion, and Monte Carlo simulations. Without a priori assumptions, we predict generic precipitate morphologies dominated by strain-induced long-range interactions: single atomic layers consisting of 100%Cu atoms along {100} planes of a face-ce...

The effects of interstitial carbon on the electronic and mechanical properties of copper are studied theoretically. Semiempirical methodology, atomistic simulations, and first-principles density functional embedded cluster schemes are combined to extract some understanding of the diffusion process and related degradation of Cu/C composite materials under extremes of temperature and stress. High...