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

从原子尺度上研究了紫外光与纳米碱土金属氧化物相互作用的机理。这项工作是沿着沿着三条路线进行的。计算方法：开发了一种用于生成静电嵌入电势的方法，该静电嵌入电势是材料中电子激发态的精确建模所需的。光学性质：已经确定MgO纳米颗粒的等价金属原子掺杂改变了发光晶格位点的势能面，并影响这些纳米颗粒的光吸收和发射性质。光诱导脱附：快速中性原子从MgO和CaO纳米颗粒中的位置选择性光诱导脱附的建议机制。

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.