Density metal studies

Kruger S and Rdsch N 1994 The moderately-large-embedded-cluster method for metal surfaces a density-functional study of atomic adsorption J. Phys. Condens Matters 8149... 

Wang, S. G., Schwarz, W. H. E., 1998, Density Functional Study of First Row Transition Metal Dihalides ,... 

The final ingredient that enters the calculation is the density factor pw. This is the actual density of water appropriate to the thermodynamic state intended in the calculation. For the usual case of 1 atm. pressure and 298K, this is I gem 3. The reference density in the electronic structure calculations is p° = 1 atm//entropic cost of sequestering water in the metal-water complexes, the free energies should be adjusted by —mRT In (pi 2o/p ) = —mRTIn (1354). With these inputs the excess chemical potential is readily composed as per (9.50), provided the optimal value of m is known. This is found by composing the excess chemical potential for different assumed m values and identifying the most stable case. For the dication transition metals studied, this is found to be six, consistent with experiment [12]. 

L. Wang and D. D. Johnson, Density Functional Study of Structural Trends for Late Transition Metal 13 Atom Clusters, Rhys. Rev. B 75 (2007), 235405. 

F. Abild-Pedersen and M. P. Andersson, CO Adsorption Energies on Metals with Correction for High Coordination Adsorption Sites A Density Functional Study, Surf. Sci. 601 (2007), 1747. 

Sawaya etal. [365] have described the local density approximation studies of semiconductor metal adsorption characteristics Ge/Ag(100). 

DENSITY FUNCTIONAL STUDIES OF NOBLE METAL CLUSTERS. ADSORPTION OF O2 AND CO ON GOLD AND SIIVER CLUSTERS... 

Oxidation of Methane. A variety of new catalyst systems have been disclosed, and new reagents were developed with the aim to perform selective transformation of methane to methanol, methyl esters, and formaldehyde. Much work was carried out in strongly acidic solutions, which enhances the electrofilicity of the metal ion catalyst, and the ester formed is prevented from further oxidation. An important advance in the selective oxidation of methane to methanol is Periana s 70% one-pass yield with high selectivity in sulfuric acid solution under moderate conditions.1073 The most effective catalyst is a Pt-bipyrimidine complex. Pt(II) was shown to be the most active oxidation state generating a Pt-methyl intermediate that is oxidized to yield the product methyl ester. A density functional study... 

Blanchet, C., Duarte, H. A., Salahub, D. R., 1997, Density Functional Study of Mononitrosyls of First-Row Transition-Metal Atoms , J. Chem. Phys., 106, 8778. 

Hu, A., Neyman, K. M., Staufer, M., Belling, T., Gates, B. C., and Rosch, N., A surface site as poly dentate ligand of a metal complex Density functional studies of rhenium subcarbonyls supported on magnesium oxide. J. Am. Chem. Soc. 121, 4522 (1999). 

Raybaud P., Hafiier J., Kresse G., and Toulhoat H., Ab initio density ftmctional studies of transition-metal sulphides II. Electronic structure, J. Phys. Condens. Matter 9 (1997) pp. 11107-11146. 

Chemistry, J. K. Labanowski and J. W. Andzelm, Eds., Springer-Verlag, New York, 1991, pp. 61-75. Local Density DMol Studies of Noble and Alkali Metal Adsorption on the Silicon Surface. 

Liu P, Rodriguez JA (2004) Effects of carbon on the stabihty and chemical performance of transition metal carbides A density functional study. J Chem Phys 120 5414... 

Vines F, Sousa C, Liu P, Rodriguez JA, lUas F (2007) Density functional study of the adsorption of atomic oxygen on the (001) surface of early transition-metal carbides. J Phys Chem C 111 1307... 

Barium sulfate is a nearly ideal contrast agent for oral and rectal studies of the Cl tract. It produces a metal-like density gaiadiological studies, is readily available at low cost. and. xlwn used properly, has minimal patient morbidity and mor-alily. Many water-soluble barium compounds are quite iiric. but barium sulfate is an insoluble while power that is Imulaicd in water as a colloidal suspension. 

Electron density calculations have been carried out on Gp2ScR (R=H, Me, Et, Prn, vinyl, acetylide). Geometry optimizations revealed an agostic interaction for R= Et, whereas Me and Pr are bonded to the metal center without agostic interactions. Other density functional studies have been carried out on the complexes Cp2LnCl and Cp2LnX(THF) (Ln = La-Lu X = F, Cl, Br, I). In these mixed ligand complexes, Ln-Cp and Ln-THF bonds are... 

Cluster size and density were studied as a function of metal coverage. With increasing Au coverage, the average cluster size (diameter) increases from 2.0 nm for 0.10 ML Au to 5.4 nm for 4.0 ML Au. However, the cluster density rapidly increases upon deposition of 0.10 ML Au, while the cluster density remains essentially constant at higher Au coverages (>1.0 ML). With an increase in the Au coverage from 0.10 to 0.25 ML, the cluster density... 

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