摘要
运用密度泛函理论（DFT）中的B3LYP方法，在6-311G（d）基组的水平上对Mg2Sin（n=1～9）团簇的多种可能几何构型进行了结构优化，获得了各个尺寸下团簇的最低能量结构，随后对最低能量构型的稳定性、红外光谱与拉曼光谱性质进行了理论研究。结果发现：当n≥3时，Mg2Sin团簇的基态构型均为立体结构；Mg原子的掺人提高了体系的化学活性；Mg2Si4与Mg2Si4是幻数结构；在相同的观察频段内，Mg2Si4团簇的红外光谱只有一个强振动峰，拉曼光谱强振动峰的个数较多且位于高频段内，其拉曼活性较强，与之相反，Mg2Si6团簇的红外光谱强振动峰个数较多，而拉曼光谱强振动峰则只有一个，表明其红外活性较强。
The possible geometrical structures of Mg2 Sin （n = 1 - 9） clusters are performed structural optimization by using the density-functional theory （DFT） at the B3LYP/6-311G （d） level. For the lowest energy structures, the stabilities and spectrum properties are investigated. The calculated results indicate that the most stable structures of Mg2Sin clusters favor the three-dimensional structures when n ≥3. The impurity magnesium atoms in the Mg2Sin clusters can reduce the chemical stability of silicon cluster with small size. Mg2Si4 and Mg2Si6 are the magic numbers. The number of the infrared vibrational peak for Mg2 Si4 cluster is only one, but the Raman vibrational peaks are much more. The Mg2Si4 cluster exhibits strong Raman activity at higher frequency band. On the contrary, Mg2Si6 cluster has more Raman vibrational peaks and one infrared vibrational peak, it exhibits strong infrared activity at the whole frequency band.
出处
《光学学报》
EI
CAS
CSCD
北大核心
2014年第3期201-208,共8页
Acta Optica Sinica
基金
国家自然科学基金(61306007)
河南省自然科学基金(2011B140015)
河南省青年骨干教师基金(2012GGJS-152)
南阳师范学院高层次人才科研启动基金(nytc2006k106
ZX2012021)
