Concept

Diagramme d'orbitales moléculaires

Publications associées (99)

Resonance fluorescence of single molecules assisted by a plasmonic structure

The resonance fluorescence of a two-level single molecular system interacting with a plasmonic nanostructure is investigated. Specific regions of space are identified, where a balance exists between the near-field enhancement and the modification of the de ...

2010

Structural influence on the Rashba-type spin splitting in surface alloys

Klaus Kern, Jan Hugo Dil, Isabella Gierz

The Bi/Ag(111), Pb/Ag(111), and Sb/Ag(111) surface alloys exhibit a two-dimensional band structure with a strongly enhanced Rashba-type spin splitting, which is in part attributed to the structural asymmetry resulting from an outward relaxation of the allo ...

2010

Koopmans' condition for density-functional theory

Nicola Marzari, Matteo Cococcioni, Andrea Ferretti

In approximate Kohn-Sham density-functional theory, self-interaction manifests itself as the dependence of the energy of an orbital on its fractional occupation. This unphysical behavior translates into qualitative and quantitative errors that pervade many ...

2010

Determination of the single-ion anisotropy energy in a S=5/2 kagome antiferromagnet using x-ray absorption spectroscopy

Henrik Moodysson Rønnow, Goran Nilsen

We report x-ray absorption and x-ray linear dichroism measurements at the Fe L-2,L-3 edges of the geometrically frustrated systems of potassium and hydronium iron jarosite. Comparison with simulated spectra, involving ligand-field multiplet calculations mo ...

2009

Substituent Effect on the Meso-Substituted Porphyrins: Theoretical Screening of Sensitizer Candidates for Dye-Sensitized Solar Cells

Michael Graetzel, Mohammad Khaja Nazeeruddin, Xiaoyu Zhang

According to the concepts of attribute axis and attribute coordinate system, porphine and 11 kinds of bridge carbon substituted porphyrins as donors and 9 common acceptors A-I have been designed and calculated at the density functional B3LYP level. The sub ...

2009

Capacitor-less memory and abrupt switch based on hysteresis characteristics in punch-through impact ionization mos transistor (PI-MOS)

Mihai Adrian Ionescu, Maher Kayal, Kirsten Emilie Moselund, Vincent Pott

The present invention exploits the impact ionization induced by drain voltage increase and the onset of a bipolar parasitic in an Omega-gate field effect metal oxide insulator transistor (called PI-MOS), in order to obtain a memory effect and abrupt curren ...

2009

The interplay of van der Waals and weak chemical forces in the adsorption of salicylic acid on NaCl(001)

Wei Chen

The role of long range dispersion forces plays a significant role in the adsorption of weakly chemisorbed molecules, as demonstrated by our first-principles calculations with the van der Waals density functional (vdW-DF) applied to the model system salicyl ...

Royal Society of Chemistry2009

Time-dependent density functional theory molecular dynamics simulations of liquid water radiolysis

Ivano Tavernelli

The early stages of the Coulomb explosion of a doubly ionized water molecule immersed in liquid water are investigated with time-dependent density functional theory molecular dynamics (TD-DFT MD) simulations. Our aim is to verify that the double ionization ...

2008

Implications of molecular orbital symmetries and energies for the electron delocalization of inorganic clusters

Isostructural clusters exhibit contrasting magnetic properties when the no. of electrons differs. Surprisingly, the same is true even for isoelectronic cages (e.g. Oh B6H62- is diatropic, whereas Oh Si62- is paratropic) or for those with different substitu ...

2007

Interaction of carbon dioxide with Ni(110): A combined experimental and theoretical study

We present a combined experimental and theoretical study of the CO2 interaction with the Ni(110) surface. Photoelectron spectroscopy, temperature-programmed desorption, and high-resolution electron energy loss spectroscopy measurements are performed at dif ...

2007

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