electronic structurecharge transferWe have studied the electronic structure of bromine-graphite intercalation compound from first principles for the first time, and proposed a new charge transfer mechanism. The Br2 molecule intercalated between graphite layers is transformed into tribromide Br3 with the ...
The energetics and the electronic structure of methylammonium lead bromine (CH_3NH_3PbBr_3) perovskite (001) surfaces are studied based on density functional theory. By examining the surface grand potential, we predict that the CH_3NH_3B... H Xin,TR Paudel,PA Dowben,... - 《Physical Rev...
ChemInform Abstract: ELECTRONIC STRUCTURES OF THE (η5‐C5H5)2TIL2 COMPLEXES (L = FLUORINE, CHLORINE, BROMINE, IODINE, AND METHYL)structure (organic substances)No abstract is available for this article.doi:10.1002/chin.198419076M. R. M. BRUCE...
The energetics and the electronic structure of methylammonium lead bromine (CH_3NH_3PbBr_3) perovskite (001) surfaces are studied based on density functional theory. By examining the surface grand potential, we predict that the CH_3NH_3Br-terminated (001) surface is energetically more favorable...
Theoretical or Mathematical/ ab initio calculations aluminium band structure boron bromine chlorine deep levels fluorine hydrogen interstitials iodine lithium potassium rubidium semiconductor doping silicon compounds sodium total energy wide band gap semiconductors/ electronic structures group I elements group VII...
bromine, Brstructure (solids and liquids)electric properties, superconductors, semiconductorsChemInform is a weeklying Service, delivering concise information at a glance that was extracted from about 100 leading journals. To access a ChemInformof an article which was published elsewhere, please select a...
Characterization of Reactions of Fullerene C60 with Bromine. Crystal Structures of Bromofullerenes C60Br6, C60Br6×CS2, C60Br8×CHBr3×2Br2, and C60Br24×C... C60Br8, unlike C60Br6 and C60Cl6, forms a solid charge-transfer compound with tetrathiafulvalene (TTF), the composition being C60B...
The interaction of halogen molecules of varying electron affinity, such as iodine monochloride (ICl), bromine (Br2), iodine monobromide (IBr) and iodine (I... S Ghosh,SRKCS Yamijala,SK Pati,... - 《Rsc Advances》 被引量: 29发表: 2012年 Electronic Structure of BCl Determined by Ab Init...
Quantum-chemical modeling of the electronic structure and magnetic properties of Sn1 − x − y M x Sb y O2 The electronic and magnetic structures of the Sn0.75 M 0.25O2 and Sn0.5 M 0.25Sb0.25O V.,M.,Zaĭnullina - 《Physics of the Solid State》 被引量: 1发表: 2008年 Ab initi...
Good correlation was obtained with the corresponding ionization potentials of chlorine azide (2), bromine azide (3), hydrazoic acid (4), and methyl azide (5). The low stability of 1 is apparent from its electronic structure.doi:10.1002/cber.19881210325Paul Rademacher...