Electronic structure, study

Electronic structure studies of free molecules (gas phase), well-defined solid surfaces, and adsorbates on solid surfaces... 

As stated earlier, the major use of UPS is not for materials analysis purposes but for electronic structure studies. There are analysis capabilities, however. We will consider these in two parts those involving the electron valence energy levels and those involving low-lying core levels accessible to UPS photon energies (including synchrotron sources). Then we will answer the question why use UPS if XPS is available ... 

Huang YS, Chen YE (1988) Electronic-structure study of RuS2. Phys Rev B 38 7997-8002 Salvador P, Alonso-Vante N, Tributsch H (1998) Photoelectrocatalytic study of water oxidation at n-RuS2 electrodes. J Electrochem Soc 145 216-225... 

PEMFC)/direct methanol fuel cell (DMFC) cathode limit the available sites for reduction of molecular oxygen. Alternatively, at the anode of a PEMFC or DMFC, the oxidation of water is necessary to produce hydroxyl or oxygen species that participate in oxidation of strongly bound carbon monoxide species. Taylor and co-workers [Taylor et ah, 2007b] have recently reported on a systematic study that examined the potential dependence of water redox reactions over a series of different metal electrode surfaces. For comparison purposes, we will start with a brief discussion of electronic structure studies of water activity with consideration of UHV model systems. 

Ding, Y., and K. Krogh-Jespersen. 1992. The Glycine Zwitterion Does Not Exist in the Gas Phase Results from a Detailed Ab Initio Electronic Structure Study. Chem. Phys. 

The reaction of the stannane (176) with phosphorus trichloride gives the phosphorin (177). The electron-donating methyl group reinforces the ring dipole, the negative end of which is the phosphorus atom.189 The dibenzo analogue (178) has also been prepared and its electronic structure studied by photoelectron spectroscopy.160... 

Tanaka S, Kanai K, Kawahe E, Iwahashi T, Nishi T, Ouchi Y, Seki K (2005) Doping effect of tetrathianaphthacene molecule in organic semiconductors on their interfacial electronic structures studied by UV photoemission spectroscopy. Jpn J Appl Phys 44 3760... 

In the case of DNA, Troisi and Orlandi [26] have completed an integrated molecular dynamics/electronic structure study that examines precisely the issue of the dependence of the matrix element on geometry. These investigators studied a ten-base-pair double helical strand, whose interior contained two GC base pairs separated by four AT base pairs. They placed... 

Detailed electronic structure studies, including insights gained from ligand field theory (46), can be especially useful in interpreting the reaction profiles and understanding the reactivity and selectivity of these systems. The exploration of two-state reactivity and the value of detailed electronic structure analysis are illustrated by our studies of the H atom abstraction step catalyzed by TauD (23,47), which are presented here for each spin-state surface the hypothetical septet, the quintet, and the triplet. 

Understanding the mechanism for H2 formation from H atoms in space is an old and important problem in astrophysics. It is generally accepted that H atom recombination takes place on interstellar dust particles [105]. The exact composition of these dust particles is not known, but there is spectroscopic evidence that they contain graphitic components, and this has stimulated several electronic structure studies of the H-graphite interaction [86, 89, 106-109]. The recent DFT studies of Sidis and co-workers [108, 109] and Sha and Jackson [89], who modeled graphite as a coronene molecule and a slab, respectively, are in general agreement. We review the results of these studies in Section 3.1. 

The most detailed spectroscopic and electronic structure studies of metallo-mono(dithiolenes) have focused on the nature of ligand-to-ligand charge transfer (LLCT) excitations in [M(diimine)(dithiolene)] complexes (112, 250-257, 262, 264, 295-301) and in monooxo molybdenum dithiolenes (19, 20, 22, 23) as models for pyranopterin molybdenum enzymes such as sulfite oxidase (SO). Since metallo-mono(dithiolenes) generally possess little or no symmetry, detailed spectrosopic and electronic structure studies of this class of metallo-dithiolenes have only recently begun to appear. The analysis of the spectroscopic data has been aided by the fact that the dithiolene-to-metal charge... 

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