This paper reports on the results of our electronic structure study of bisdicarbollide complexes of transition metals Fe, Co, Ni, and Cu (36 compounds) by X-ray photoelectron and X-ray emission spectroscopy .doi:10.1007/BF02903660E. A. Il’inchik...
Three 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 had been supposed, while in Co, Ni and Cu ...
The HeI and HeII photoelectron spectra of (η5-C5H5)Fe(CO)2SiCl3 and (η5-C5H5)Fe(CO)2Si(CH 3)3 have been obtained in order to examine the bonding of silyl ligands to transition metals. The chemistry of both complexes has been studied previously in relation to models for catalytic int...
(a) Crystal structure of the monolayer transition-metal oxides and dichalcogenides in the 2H and 1T phases, respectively. Here, a plane wave cutoff, 18 × 18 × 1 Monkhorst−Pack k-point denotes the in-plane hexagonal unit cell lattice constant and h is the sampling, and 20 Å ...
The electronic structure of M[N(CN)2]2 (M=Mn,Fe,Co,Ni,Cu) molecular magnets has been investigated using x-ray emission spectroscopy and x-ray photoelectron spectroscopy as well as theoretical density-functional-based methods. Both theory and experiments show that the top of the valence band...
CheminformG. Allan, Elementary electronic structures in semiconductors and transition metals, in Electronic Structure of Crystal Defects and of Disordered Systems, Summer School Aussois September 1980, Fr. Gautier, M. Gerl and P. Guyot, eds., E´ ditions de Physique, Les Ulis, 1981, p.3....
The geometric structures of transition metals (Fe, Co, Ni and Zn) doped rutile TiO2 are studied using the first-principles method based on the density functional theory. The lattice parameters, the electronic energy band structure, and the optical properties are calculated and discussed. The result...
electronic structureThe aluminium K尾x emission spectra and transition metal L2,3 emission and self-absorption spectra of the alloys VAl, FeAl, CoAl, and... W.,Blau,J.,... - 《Physica Status Solidi B》 被引量: 68发表: 1979年 RuSi: metal-semiconductor transition by change of structure Ru...
(n=2, 3, and 4) that is complemented by studies of O atom K 1 edge absorption spectra.Ab initio calculations based on small clusters establish the localization of the n+1 d 鈰states on the TM metals.Ab initio electronic structure calculations are also used to interpret other aspects of ...
We have developed a technique within the framework of the Green's function method for calculating the changes in electronic structure of d-band metals associated with going from a bulk to an ultrathin (oligatomic) film geometry. The formal result making high quality calculations of this type pra...