Theoretical studies of electronic structure and structural properties of anhydrous alkali metal oxalates
نویسندگان
چکیده
منابع مشابه
investigation 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 اولEXPERIMENTAL AND THEORETICAL STUDY OF THE STRUCTURAL, MAGNETIC AND ELECTRONIC PROPERTIES OF THE BA2GDSBO6 PEROVSKITE
In this work the procedure to the synthesis of Ba2GdSbO6 complex perovskite by the solid-state reaction method is reported. Theoretically a study of the crystalline and electronic structure was performed into the framework of the Density Functional Theory (DFT). The most stable structure is obtained to be a rhombohedral perovskite with a lattice constant a=6,0840 Å. Due the occurren...
متن کاملpostnatal studies of bats (pipistrellus kuhlii and miniopterus schreibersii) & histomorphology and histochemistry studies of organs and diseases of (neurergus microspilotus and n. kaiseri)
1. to determine whether difference in birth body mass influenced growth performance in pipistrellus kuhlii we studied a total of 12 captive-born neonates. bats were assigned to two body mass groups: light birth body mass (lbw: 0.89 ± 0.05, n=8) and heavy birth body mass (hbw: 1.35 ± 0.08, n=4). heavier body mass at birth was associated with rapid postnatal growth (body mass and forearm length) ...
some properties of fuzzy hilbert spaces and norm of operators
in this thesis, at first we investigate the bounded inverse theorem on fuzzy normed linear spaces and study the set of all compact operators on these spaces. then we introduce the notions of fuzzy boundedness and investigate a new norm operators and the relationship between continuity and boundedness. and, we show that the space of all fuzzy bounded operators is complete. finally, we define...
15 صفحه اولTheoretical Study of Structural and Electronic Properties in B12N12: Exchange, correlation energy and NBO analysis
In this paper, Exchange and Correlation energies of boron nitride with the formula of B12N12 are calculated by using the DFT methods with STO-3G, 6-31G AND 6-311G basis sets. The optimized structure and electronic properties calculations for the studied molecule have been performed using Gaussian 09 program. A mathematical equation of second grade was exploited for the correlation and exchange ...
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 Thermal Analysis and Calorimetry
سال: 2013
ISSN: 1388-6150,1588-2926
DOI: 10.1007/s10973-013-3210-4