Electronic Spectra and Electronic Structure of TCNQ Complexes
نویسندگان
چکیده
منابع مشابه
Electronic 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 کاملTD-DFT Calculations, Electronic Structure, Biological Activity, NBO, NLO Analysis and Electronic Absorption Spectra of Some 3-Formylchromone Derivatives
The electronic structure and spectra of 3-formylchromone and some of its derivatives are investigated using TD-DFT/B3LYB/6-311G (d, p) level of theory. The results of calculations show that all the studied compounds 1–6 are planar, as indicated from the dihedral angles. The electronic absorption spectra of the studied compounds are recorded in the UV-Vis region, in both ethanol (as polar solven...
متن کاملElectronic 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 structure of autoassembled TCNQ molecules deposited on Cu ( 100 )
C. Urban, I. Preda, G. Domínguez-Cañizares, D. Díaz-Fernández, A. Vollmer, A. Gutiérrez, D. Ecija, M. Trelka, R. Otero, J.M. Gallego, L. Soriano and R. Miranda a Departamento de Física Aplicada e Instituto de Ciencia de Materiales Nicolás Cabrera, Universidad Autónoma de Madrid, 28049 Madrid, Spain b Departamento de Física de la Materia Condensada e Instituto de Ciencia de Materiales Nicolás Ca...
متن کاملinvestigation of the electronic properties of carbon and iii-v nanotubes
boron nitride semiconducting zigzag swcnt, $b_{cb}$$n_{cn}$$c_{1-cb-cn}$, as a potential candidate for making nanoelectronic devices was examined. in contrast to the previous dft calculations, wherein just one boron and nitrogen doping configuration have been considered, here for the average over all possible configurations, density of states (dos) was calculated in terms of boron and nitrogen ...
15 صفحه اولذخیره 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: Bulletin of the Chemical Society of Japan
سال: 1976
ISSN: 0009-2673,1348-0634
DOI: 10.1246/bcsj.49.2358