+ Resolve Article
+ Follow Us
Follow on FacebookFollow on Facebook
Follow on TwitterFollow on Twitter

+ Translate
+ Subscribe to Site Feed
GeoScience Most Shared ContentMost Shared Content

Electronic structures and chemical bonding in transition metal monosilicides MSi (M = 3d, 4d, 5d elements)

, : Electronic structures and chemical bonding in transition metal monosilicides MSi (M = 3d, 4d, 5d elements). Journal of Chemical Physics 124(18): 184306-184306

Bond distances, vibrational frequencies, electron affinities, ionization potentials, dissociation energies, and dipole moments of the title molecules in neutral, positively, and negatively charged ions were studied using the density functional method. Ground state was assigned for each species. The bonding patterns were analyzed and compared with both the available data and across the series. It was found that besides an ionic component, covalent bonds are formed between the metal s,d orbitals and the silicon 3p orbital. The covalent character increases from ScSi (YSi) to NiSi (PdSi) for 3d (4d) metal monosilicides, then decreases. For 5d metal monosilicides, the covalent character increases from LaSi to OsSi, then decreases. For the dissociation of cations, the dissociation channel depends on the magnitude of the ionization potential between metal and silicon. If the ionization potential of the metal is smaller than that of silicon, channel MSi+ --> M+ + Si is favored. Otherwise, MSi+ --> M + Si+ will be favored. A similar behavior was observed for anions, in which the dissociation channel depends on the magnitude of electron affinity.


PMID: 16709105

DOI: 10.1063/1.2196040

Other references

Evans, J.W., 1972: Tidal Growth Increments in the Cockle Clinocardium nuttalli. Sets of growth lines in the shell of Clinocardium nuttalli are extinguished every 13 or 14 increments only to be replaced by other sets, half an increment out of phase with the first. This can be explained only by assuming that the lines are depos...

Chakrabarti, S.; Roy, P.; Dasgupta, D., 1998: Interaction of the antitumor antibiotic chromomycin A3 with glutathione, a sulfhydryl agent, and the effect opon its DNA binding properties. Chromomycin A3 (CHR), an anticancer antibiotic, blocks macromolecular synthesis via reversible interaction with DNA only in the presence of divalent cations like Mg2+. In the absence of DNA, the antibiotic forms a dimer: Mg2+ complex ((CHR)2Mg2+)....

Trippi, M.H.; Stricker, G.D.; Flores, R.M.; Stanton, R.W.; Chiehowsky, L.A.; Moore, T.A., 2010: Megascopic lithologic studies of coals in the Powder River basin in Wyoming and in adjacent basins in Wyoming and North Dakota. Between 1999 and 2007, the U.S. Geological Survey (USGS) investigated coalbed methane (CBM) resources in the Wyoming portion of the Powder River Basin (PRB) (fig. 1). The study also included the CBM resources in the North Dakota portion of the Wil...

Lipmann, F.; Lee, S.G., 1980: Isolation of a glucose transport system from normal chicken fibroblasts and from chicken fibroblasts transformed by Rous sarcoma virus. Cold Spring Harbor Symposia on Quantitative Biology 44 Pt 2,: 1043-1046

Lee, R.Seop.; Ok, Y.Chul.; Lim, J.Seob.; Lim, B.Chan.; Cho, K.Yong.; Lee, M.Cheol., 2012: Outcome evaluation of intravenous infusion of urokinase for acute ischemic stroke. The aim of this study was to evaluate the clinical effect of a continuous infusion of urokinase in cerebral stoke patients who were late admitted over 6 hours after onset. From January to December in 2008, acute cerebral stroke patients (n=143) tr...

Mori, K.; Kimura, S.; Tsukamoto, Y.; Kohno, Y.; Yoshida, M., 1988: Growth of the artherinid fish Hypoatherina tsurugae in Ago Bay, central Japan. Suisan Zoshoku, 362: 87-90

Hendriksen, C.F.M., 1994: Recommendations of the ECVAM Workshop on "Alternatives to Animal Testing in the Quality Control of Immunobiologicals; State of the Art and Future Prospects". With regard to the principles of replacement, reduction and refinement, art. 231 of the Council Directive 86/609/EEC on the Protection of Animals used for Experimental and other Scientific Purposes, is of utmost importance. This article states tha...

Degteva G.K.; Belyaeva E.V.; Engel'gardt V.A.; Grigor'eva G.I.; Zakhar'evskaya N.S.; Alakhov Y.B.; Kaplun I.V., 1980: Comparative study of the proteolytic activity of staphylococci and identification of specific proteases. Applied Biochemistry & Microbiology 16(6): 602-607

Vohland, Michael, 2008: Using imaging and non-imaging spectroradiometer data for the remote detection of vegetation water content. Journal of Applied Remote Sensing 2(1): 023520

Funaki M.; Nakamura Noboru, 2002: The origin of natural remanent magnetization of Kobe (CK4). Papers Presented to the