화학공학소재연구정보센터
Chemical Physics Letters, Vol.471, No.1-3, 174-177, 2009
Bond metallicity of materials from real space charge density distributions
Within the framework of the theory of atoms in molecules, AIM, it was recently proposed that the metallicity of a bond could be determined from the properties of the electron density at the bond critical point using the ratio xi(J)( r(bcp)) = rho( r(bcp))/del(2)rho( r(bcp)). In this study we have mined results published using AIM and considered three different local measures of the bond metallicity: the original metallicity definition xi(J)( r(bcp)), a dimensionless metallicity indicator, xi(m)( r(bcp)), and the value of Bohm's quantum potential at the bond critical point. A global measure of metallicity, the planarity index f, has also been examined. We focus this study on a broad range of elements, ions and compounds of the form of the later is M-p X-q, where 1 <= p <= 2 and 1 <= q <= 4. A pressure induced non-metallic-metallic phase transitionbonds of the Ge3N4 for the beta-and gamma-crystals is observed. The various metallicity measures agree well with experimental observations and are observed to give qualitatively similar results. (C) 2009 Elsevier B.V. All rights reserved.