Concept

Molecular orbital diagram

Related publications (99)

Maximally localized Wannier functions: Theory and applications

The electronic ground state of a periodic system is usually described in terms of extended Bloch orbitals, but an alternative representation in terms of localized "Wannier functions" was introduced by Gregory Wannier in 1937. The connection between the Blo ...

American Institute of Physics2012

Ag-44(SR)(30)(4-): a silver-thiolate superatom complex

Francesco Stellacci, Kellen Michael Harkness

Intensely and broadly absorbing nanoparticles (IBANs) of silver protected by arylthiolates were recently synthesized and showed unique optical properties, yet question of their dispersity and their molecular formulas remained. Here IBANs are identified as ...

2012

Evaluation of a Ruthenium Oxyquinolate Architecture for Dye-Sensitized Solar Cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Jun Ho Yum, Chenxu Zhao, Yu-Ting Huang

Synthesis of the Ru(dcbpy)(2)(OQN) complex is reported in which dcbpy and OQN(-) are the bidentate 4,4'-dicarboxy-2,2'-bipyridyl and 8-oxyquinolate ligands, respectively. Spectroscopic, electrochemical, and theoretical analyses are indicative of exten ...

2012

Antibonding ground state in photonic crystal molecules

Laurent Balet, Massimo Gurioli

We employ a far-field analysis of the angular emission pattern to experimentally assess the symmetry of localized modes in coupled photonic-crystal cavities. We demonstrate that the spatial distribution of localized modes in photonic-crystal nanocavities m ...

2012

Orbital characters determined from Fermi surface intensity patterns using angle-resolved photoemission spectroscopy

In order to determine the orbital characters on the various Fermi surface pockets of the Fe-based superconductors Ba0.6K0.4Fe2As2 and FeSe0.45Te0.55, we introduce a method to calculate photoemission matrix elements. We compare our simulations to experiment ...

2012

Cyclometalated Iridium(III) Complexes Based on Phenyl-Imidazole Ligand

Michael Graetzel, Mohammad Khaja Nazeeruddin, Rosario Scopelliti, Filippo de Angelis, Xiaoyu Zhang

Phenyl-imidazole-based ligands with various substitution patterns have been used as the main ligand for heteroleptic bis-cyclometalated Iridium complexes. Two series of complexes have been prepared and their photophysical and electrochemical properties wer ...

2011

Accurate potential energy surfaces with a DFT plus U(R) approach

Nicola Marzari

We introduce an improvement to the Hubbard U augmented density functional approach known as DFT+U that incorporates variations in the value of self-consistently calculated, linear-response U with changes in geometry. This approach overcomes the one major s ...

2011

Electrochemical Windows of Room-Temperature Ionic Liquids from Molecular Dynamics and Density Functional Theory Calculations

Nicola Marzari, Yihan Wu, Oliviero Andreussi

We investigated the cathodic and anodic limits of six room-temperature ionic liquids (ILs) formed from a combination of two common cations, 1-butyl-3-methylimidazolium (BMIM) and N,N-propylmethylpyrrolidinium (P13), and three common anions, PF6, BF4, and b ...

2011

Growth and characterization of fullerene nanocrystals on NaCl/Au(111)

Wolf-Dieter Schneider, François Patthey, Marina Pivetta, Frédéric Rossel, Elizabeta Cavar

The growth of fullerene nanocrystals, composed of only C-60, only C-70, or a mixture of both fullerenes, has been investigated by scanning tunneling microscopy (STM). The nanocrystals, formed on a NaCl ultrathin layer partially covering a Au(111) surface, ...

2011

X-ray absorption investigation of the valence state and electronic structure of La 1-xCa xCoO 3−δ in comparison with La 1-xSr xCoO 3−δ and La 1-xSr xFeO 3−δ

Christian Ludwig

3d metal K-shell X-ray absorption spectra of perovskites with the composition La1-xCaxCoO3-delta (x=0, 0.2, 0.4, 0.5, 0.6, 0.8), La1-xSrxCoO3-delta (x=0, 0.1, 0.2, 0.3, 0.4, 0.5) and La1-xSrxFeO3-delta (x=0, 0.2, 0.4, 0.5, 0.6, 0.8) are compared on the bas ...

Elsevier2011

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