论文部分内容阅读
用密度泛函方法 [B3LYP/6- 31 1G(d) ]研究了Si2 P2 分子的各种可能异构体的结构、能量和红外光谱 .结果表明 :Si2 P2 分子有 5个稳定的异构体 ,能量最低的异构体为具有P—P桥键的蝴蝶形结构 ,其次为具有Si—Si桥键的菱形结构 ,而具有Si—Si中心键的直线结构能量最高 .并进一步将Si2 P2 和C2 N2分子在结构和能量上的差异进行了比较和分析 .
The structures, energies and infrared spectra of various possible isomers of Si2 P2 were studied by means of density functional theory [B3LYP / 6-31 1G (d)]. The results show that there are 5 stable isomers , The lowest energy isomer is a butterfly structure with P-P bridge, followed by a diamond structure with Si-Si bridge, while the straight structure with Si-Si center bond has the highest energy, and Si2 P2 and C2 N2 molecules in the structure and energy differences were compared and analyzed.