Electronic, energetic, and structural properties of C- and Si-doped Mg₁₂O₁₂ nano-cages

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• 作者：Jamal Kakemam ; Ali Ahmadi Peyghan
• 关键词：Nanoclusters ; B3LYP ; Dopant ; Density of states
• 刊名：Computational Materials Science
• 出版年：2013
• 出版时间：November, 2013
• 年：2013
• 卷：79
• 期：Complete
• 页码：352-355
• 全文大小：965 K

文摘

We have performed density functional theory calculations to investigate the influence of doping of C and Si atoms on the geometric, electronic, solvation, energetic, and field emission properties of a MgO nano-cage. It has been found that substitution of one of the Mg atoms of the nano-cage by either C or Si atom is energetically favorable while substituting an O atom with both of them is unfavorable. It has been also found that replacing Mg or O atom of the cluster by one C atom much more increases its conductance than that by Si one. In fact, HOMO/LUMO gap (E_g) of the cluster is reduced from 4.86 to 1.11 eV, upon replacing Mg atom by C. Based on the obtained results, substituting a Mg atom by either C or Si atom may significantly increase the field electron emission current from the cluster surface by reducing its work function. Overall, doping of Mg₁₂O₁₂ nano-cage by either C or Si atom increases its solubility, conductance, electric dipole moment, kinetic stability, and field electron emission while decreases the E_g and work function.