Preliminary results on non-relativistic APW band-structure calculations on cubic transition metals of the second series are reported to investigate the effects of the electronic configuration assumed in constructing the muffin-tin crystal potential. These effects are shown to be less relevant in the ...
The behaviour of the various d and f orbitals is to be especially noted in regard to where the transition metals occur in the periodic table. The argon atom (atomic number 18) has an electron configuration 1s22s22p63s23p6 (i.e., it has two electrons in the s orbital of the first ...
configurationcopperelectronsferromagnetic materialsironThree distinct lines of experimental work now point towards a new conception of the electronic structure of the transition metals. Recent x-ray work has shown that in Fe and Cr the valence electrons are not as well localized near the atoms as ...
In this work the influence of the interstitial impurities B, C, N, O, and H on the interfacial cohesion and structure of a special grain boundary in the body- centered cubic transition metals Nb and Mo is investigated by means of ab-initio calculations. The method is based on the local-...
The chemistry of post transition metals is dominated by the group oxidation state N and a lower N-2 oxidation state, which is associated with occupation of... A Walsh,DJ Payne,RG Egdell,... - 《Chemical Society Reviews》 被引量: 213发表: 2011年 Phase transformations and electronic properti...
The orbital nature of excited states of organometallic π-complexes of early transition metals of the third-fifth periods with the d 0 electronic configuration was surveyed, and their photophysical characteristics were discussed. Examples of long-lived luminescence generated by ligand-to-metal charge tra...
Stable cyclopentynes—made by metals!? Angew. Chem. Int. Ed. 43, 3882–3887 (2004). Article CAS Google Scholar Lamač, M. et al. Formation of a 1-zircona-2,5-disilacyclopent-3-yne: coordination of 1,4-disilabutatriene to zirconocene? Angew. Chem. Int. Ed. 49, 2937–2940 (...
摘要: Explanation of why the ground state configuration of the neutral transition metals is in most cases 3dn4s2, and why the ground state configuration of the corresponding ions is obtained by preferentially removing the 4s electrons.关键词: CATHOLIC SCHOOLS ECCLESIASTICAL AUTHORITY IN EDUCATION ...
Systematically convergent basis sets for transition metals. I. All-electron correlation consistent basis sets for the 3d elements Sc-Zn. Sequences of basis sets that systematically converge towards the complete basis set (CBS) limit have been developed for the first-row transition metal elem... NB...
FJH of the sample to such a high temperature (~3000 K) volatilizes most of the non-carbon components. According to the temperature-vapor pressure relationships (Fig.1e), all of the representative metal precursors, including elemental metals and metal oxides and chlorides, have higher vapor ...