The electronic structure of fluorine-doped graphite nanoclusters is calculated by a semi-empirical quantum calculation. We find a local deformation of the graphite nanocluster upon fluorine doping resulting from a change in the electronic structure of the host carbon atoms from sp 2 to sp 3 ...
electronic structureThe electronic structure of the alkali-earth fluorides CaF 2 , BaF 2 , SrF 2 , and PbF 2 with Frenkel defects is investigated in the tight-binding approximation by the LMTO method. The defect formation and migration energies are calculated. The electronic structure and optical...
THIS communication describes the results of some very approximate calculations relating to the electronic structure of XeF2. The treatment is of the four electrons associated with a framework: F+Xe++F+. The various wave functions of the molecule which were tested were constructed from the 2pzorbital...
The Lewis structure of the fluorine atom is shown below. The electronic configuration of the fluorine atom is {eq}1s^22s^22p^5 {/eq}. It has 7...Become a member and unlock all Study Answers Start today. Try it now Create an account Ask a question Our experts...
We extract structural (bond length, fluorine environments) and electronic (den- sity of states) characteristics of the material from this simulation. Testing all the starting configurations in a generic, entirely ab initio based high-throughput proce- dure would be impossible. Generally, such studies...
It is supposed that their structure is layered and is derived from graphite by insertion of covalently bonded fluorine atoms above and below every hexagon in each layer. However, the exact determination of the structure of (CF)n and (C2F)n has presented great difficulties from the earliest ...
First principle study on the electronic structure of fluorine-doped SnO2 The electronic properties of fluorine-doped SnO 2 films were calculated using the plane-wave-based pseudopotential method based on the density functional t... X Jian,S Huang,Z Wang - 《Solid State Communications》 被引量: ...
The electron configurations of silicon (14 electrons), phosphorus (15 electrons), sulfur (16 electrons), chlorine (17 electrons), and argon (18 electrons) are analogous in the electron configurations of their outer shells to their corresponding family members carbon, nitrogen, oxygen...
We investigated the structure and electronic properties of fluorinated ACFs in order to clarify the effects of fluorine-introduced sp 3-carbon sites on the electronic state of the nano-sized π-electron system. The orbital diamagnetism is monotonically reduced with increasing F/C, suggesting that ...
Crystal Structure, Electronic Structure, and Luminescence of Cs2KYF6:Pr3+.luminescence, fluorescence (solids and liquids)structure (solids and liquids)yttrium, Ypraseodymium, Pralkali metalsfluorine, FChemInform is a weekly Abstracting Service, delivering concise information at a glance that was ...