Chemical adsorption of phenacyl-1,2,3-benzotriazole over AMoO4 (010) scheelite surfaces. Structure and electronic properties

G. LENER; P. VÉLEZ; E. P. M. LEIVA; E. L. MOYANO; R. E. CARBONIO

Computational and Theoretical Chemistry

Elsevier

Lugar: San Diego; Año: 2016 vol. 1090 p. 120 - 120

!--[if gte mso 9]> Ab-initio DFT calculationsare presented for the adsorption of phenacyl-1,2,3-benzotriazole on scheelite AMoO4(A = Ca, Sr and Ba) surfaces. Strong adsorption energy of the organic ligand onthe scheelite surface is found. The formation of a bond with covalent characteris due to the interaction between the high electronic density of nitrogen andoxygen atoms of the organic molecule, with the empty valence orbitals of thecationic species (A) of the scheelite. This interaction promotes a stronglystabilized interface and it may explain the high reactivity toward nitrogenextrusion reactions in gas?solid experiments of scheelites. The energy band gapof the interface is found to decrease significantly u