The electronic structure and band gaps in transition metal compounds
نویسندگان
چکیده
منابع مشابه
Electronic Spectra and Electronic Structure of Transition Metal Molecules
The transition metals are known for their chemical diversity, being capable of exhibiting a wide variety of oxidation states and modes of chemical bonding. The ability to engage in a wide range of chemical bonding modes makes the transition metals excellent agents of catalysis while simultaneously making their theoretical description quite challenging. The computational challenges are particula...
متن کاملElectronic Band Structure of Transition Metal Dichalcogenides from Ab Initio and Slater–Koster Tight-Binding Model
Semiconducting transition metal dichalcogenides present a complex electronic band structure with a rich orbital contribution to their valence and conduction bands. The possibility to consider the electronic states from a tight-binding model is highly useful for the calculation of many physical properties, for which first principle calculations are more demanding in computational terms when havi...
متن کاملElectronic band structure of tetracene-TCNQ and perylene-TCNQ compounds.
The relationship between the crystal structures, band structures, and electronic properties of acene-TCNQ complexes has been investigated. We focus on the newly synthesized crystals of the charge-transfer salt tetracene-TCNQ and similar to it perylene-TCNQ, potentially interesting for realization of ambipolar transport. The band structures were calculated from first principles using density-fun...
متن کاملMetal-free and transition-metal tetraferrocenylporphyrins part 1: synthesis, characterization, electronic structure, and conformational flexibility of neutral compounds.
H(2)TFcP [TFcP = 5,10,15,20-tetraferrocenyl porphyrin(2-)] was prepared by a direct tetramerization reaction between pyrrole and ferrocene carbaldehyde in the presence of a BF(3) catalyst, while the series of MTFcP (M = Zn, Ni, Co and Cu) were prepared by a metallation reaction between H(2)TFcP and respective metal acetates. All compounds were characterized by UV-vis and MCD spectroscopy, APCI ...
متن کاملUnusual valence, negative charge-transfer gaps and self-doping in transition-metal compounds
In this paper I discuss the electronic structure and properties of a specific, rather unconventional class of transition metal (TM) compounds, e.g. TM oxides, which formally have unusually high values of the oxidation state, or valence, of TM. In contrast to the typical situation, in this case the charge-transfer gap (excitation energy for the transfer of electrons from the ligands to the TM) i...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Journal of Magnetism and Magnetic Materials
سال: 1986
ISSN: 0304-8853
DOI: 10.1016/0304-8853(86)90188-5