Rh,Ir和Mt的碳烯化合物:电子结构,结合和挥发性
M Iliaš1,2, V Pershina3
1Helmholtz Institute Mainz, Johannes Gutenberg-Universität, 55099 Mainz, Germany.
Physical chemistry chemical physics : PCCP
|January 23, 2025
概括
计算表明,由于相对论效应,,和 (Mt) 的M(CO) 4和MH(CO) 4化合物在Mt中表现出较弱的M-CO键. 这影响了它们的波动性和表面相互作用,使得它们很难在实验中区分出来.
科学领域:
- 计算化学的计算化学
- 无机化学 无机化学
- 量子化学 是一个量子化学.
背景情况:
- 了解重元素碳化合物的化学特性对于未来的实验研究至关重要.
- 元素109 (米特,Mt) 碳化物由于影响电子结构和结合的相对论效应而存在独特的挑战.
研究的目的:
- 通过计算来研究M(CO) 4和MH(CO) 4 (M = Rh,Ir,Mt) 和它们的分解产品的分子性质.
- 预测这些化合物在实验条件下的行为以及它们在表面上的吸附特性.
主要方法:
- 使用ADF,ReSpect和DIRAC软件使用相对论密度函数理论 (DFT) 和合集群方法.
- 计算的重点是石英和特表面的分子性质,键解离能和吸附热量.
主要成果:
- 与 (Ir) 相比,梅特尼 (Mt) 碳基因因表现出明显较弱的M-CO键,这是由于6d轨道的相对论不稳定.
- 预计MH(CO) 4化合物从M原子与CO和He气体一起形成.
- MtH(CO) 4表现出与RhH(CO) 4和IrH(CO) 4相似的波动性,但表面相互作用较弱,使实验差异化具有挑战性.
结论:
- 相对论效应在确定Meitnerium碳化合物的结合和特性方面发挥着主导作用.
- 预计在9组碳化中观察到的趋势将扩展到其他重过渡金属碳化物.
- 在典型的实验不确定性范围内,基于吸附度的第9组MH(CO) 4物种的实验区分可能很困难.
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