| Combined experimental and modelling approaches for assessing and predicting the existence of new phases in the field of Solid State Chemistry Jean Etourneau1; Samir F. Matar2; 1UNIVERSITY OF BORDEAUX, Bordeaux, France; 2LEBANESE GERMAN UNIVERSITY, Jounieh, Lebanon; PAPER: 370/Chemistry/Regular (Oral) SCHEDULED: 14:25/Sat. 26 Oct. 2019/Aphrodite A (100/Gr. F) ABSTRACT: In this presentation it will be shown, through examples chosen in the field of Solid State Chemistry based (i) on light p elements (B,C,N), a proposition of a new ultra-hard carbon nitride C2N1 and (ii) on p and 3d elements (B,Cr), a new di-chromium hexaboride Cr2B6 exhibiting a 2D boron network,. in addition to the phases identified experimentally: Cr2B, Cr5B3, CrB, Cr3B4, Cr2B3 and CrB2. Investigation and concepts first arising from experimental observables are shown to be aided and accelerated via First Principle calculations of energy and energy related quantities and the electron transfer and electron localization between atoms will be illustrated by using the electron localization function (ELF)2,3. References: 1- High pressure in solid state chemistry: Combined experimental and modelling approaches for assessing and predicting properties, Jean Etourneau, Samir F.Matar, Solid State Sciences 80 (2018) 178-195 2- D.Becke, K.E. Edgecombe; J.Chem.Phys., 92 (1990) 5397 3- .F. Matar, Prog.Solid State Chem., 41, Issue 3, (2013) 55-85 |
