Omidi Masoomeh, Shamlouei Hamid Reza, Noormohammadbeigi Motahareh
Physical Chemistry Group, Chemistry Department, Lorestan University, Khorram Abad, Lorestan, Iran.
J Mol Model. 2017 Mar;23(3):82. doi: 10.1007/s00894-017-3243-x. Epub 2017 Feb 17.
Density functional theory (DFT) calculations were used to study the effect of scandium doping on the structural, energetic, electronic, linear and nonlinear optical (NLO) properties of BeO, MgO and CaO nanoclusters. Scandium (Sc) doping on nanoclusters leads to narrowing of their E , which enhances their conductance greatly. Also, the polarizability (α) and first hyperpolarizability (β) of nanoclusters were dramatically increased as Be, Mg or Ca atoms are substituted with a Sc atom. Among all clusters, α and β values for Sc-doped CaO were the largest. Consequently, the effect of the doping atom, as well as of cluster size, on electronic and optical properties was explored. Time dependent (TD)-DFT calculations were also carried out to confirm the β values; the results show that the higher value of first hyperpolarizability belongs to Sc-doped CaO, which has the smallest transition energy (ΔEgn). The results obtained show that these clusters can be candidates for using in electronic devices and NLO materials in industry.
采用密度泛函理论（DFT）计算研究了钪掺杂对BeO、MgO和CaO纳米团簇的结构、能量、电子、线性和非线性光学（NLO）性质的影响。纳米团簇上的钪（Sc）掺杂导致其能隙变窄，这极大地提高了它们的导电性。此外，当Be、Mg或Ca原子被Sc原子取代时，纳米团簇的极化率（α）和第一超极化率（β）显著增加。在所有团簇中，Sc掺杂CaO的α和β值最大。因此，研究了掺杂原子以及团簇尺寸对电子和光学性质的影响。还进行了含时（TD）-DFT计算以确认β值；结果表明，第一超极化率的较高值属于Sc掺杂CaO，其具有最小的跃迁能（ΔEgn）。所得结果表明，这些团簇可作为工业中电子器件和NLO材料的候选物。
