Tuning the electronic properties of oxide nano-particles by site-selective metal doping

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We investigated theoretically atomic scale mechanisms of interaction of ultra-violet light with nano-particles of alkaline-earth oxides. The work has been conducted along three lines. Computational methodology : developed a method for generating electrostatic embedding potential needed for accurate modeling of electronic excited states in materials. Optical properties : established that iso-valent metal atom doping of MgO nano-partices modifies the potential energy surface of the luminescent lattice sites and affects both optical absorption and emission properties of these nano-particles. Photo-induced desorption: proposed mechanisms of site-selective photo-induced desorption of fast neutral atoms from nano-particles of MgO and CaO.