-
应用密度泛函理论(DFT)中B3LYP方法在6-311+G(d)水平上计算并分析了 NaBn(n=19)团簇的几何结构及电子性质. 同时, 讨论了团簇的平均结合能、能级间隙、二阶能量差分和极化率.研究表明:NaBn(n=19) 团簇基态绝大多数为平面构型. 能级间隙和二阶能量差分结果表明NaB3与NaB5是幻数团簇. 另外, 对平均线性极化率和极化率的各向异性不变量研究表明基态NaBn团簇的电子结构随B原子的增加虽然趋于紧凑, 但尚未形成特定的堆积方式.
-
关键词:
- NaBn(n=19)团簇 /
- 密度泛函理论 /
- 几何结构 /
- 电子性质
The geometric configurations, electronic structures, vibrational frequencies, and average binding energies of NaBn(n=19) clusters are studied using the B3LYP DFT method at 6-311+G(d) level. The stabilities of the ground states of NaBn(n=19) clusters are analysized by means of energy gaps, and secondary energy differences between the ground state structures. And the polarizations are studied.-
Keywords:
- NaBn (n=19) clusters /
- DFT /
- geometric structure /
- electronic characteristics
搜索
x
中国物理学会期刊
下载: