THEORETICAL CALCULATIONS ON THE ELECTRON DENSITY AND ELECTRONIC STRUCTURE OF CHROMIUM BENZENE TRICARBONYL, TRIPLY BONDED DIMOLYBDENUM, AND QUADRUPLY BONDED DICHROMIUM COMPOUNDS (CONFIGURATION INTERACTION, HARTREE-FOCK).Hartree-Fock-Roothaan (HFR) and generalized molecular orbital with configuration interaction ...
The electronic absorption spectra of the hexaquo ions of trivalent titanium, vanadium, manganese, and cobalt in host crystals of C(NH2)3Al(SO4)2·6 H2O and of (Ti, Al)Cl3·6 H2O are presented and discussed in relation to earlier studies on the hexaquochromium(III) ion in these and rel...
For example, chromium (Cr) has an atomic number of 24, which means it has 24 electrons. According to the Aufbau principle, its electronic configuration should be [Ar] 4s^2 3d^4, where [Ar] represents the configuration of argon (Ar). However, this configuration is not very stable because...
chromiumchromium alloyscobaltconfigurationcopperelectronsferromagnetic 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 ...
Complex charge density waves in simple electronic systems of two-dimensional III2–VI3materials This study introduces a family of multiple charge-density-wave orders in 2D III2–VI3materials, including the chiral Star-of-David configuration. The charge-density-wave transitions involve both met...
Twelve vibronic subbands of Cr14N have been rotationally analyzed in the 745–647 nm region. These bands are assigned to theA4Πr←X4Σtransition. The assigned ground state electron configuration 1δ29σ1and symmetry are identical to those of the isovalent VO, MoN, and WN molecules. The ...
Hydroxamic acid pre-adsorption raises the efficiency of cosensitized solar cells Article 26 October 2022 Oxynitrides enabled photoelectrochemical water splitting with over 3,000 hrs stable operation in practical two-electrode configuration Article Open access 11 April 2023 A superlattice interface and...
Moreover, chromium dioxide (CrO2), is half metallic (one spin channel is conducting, while the other insulating), which has great potential for storing and transporting information encoded in the electron spin in spintronics [3]. In addition, TMOs have many other applications such as ...
The yellow-colored electron configuration indicates a substantial accumulation of electronic charge density within the voids of crystal structure. Figure 5b clearly displays metalloid covalent bonding feature. The relatively high ELF values along Ir-P bonds mirror its covalent feature while the low ELF...
The results are found to be sensitive to the initial choice of the spin configuration. For example, the greigite structure remains cubic when the spin configuration was initialized with all the octahedral Fe sites having the same spin. In this case, the ground state is half-metallic and is ...