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从定期的DFT计算中获得的具有黄金表面的Ts和At氧化物和氧化的活性

Anton Ryzhkov^1,2, Valeria Pershina³, Miroslav Iliaš⁴

¹Department of Physics, St. Petersburg State University, Universitetskaya 7/9, 199034 St. Petersburg, Russia.

Physical chemistry chemical physics : PCCP

|March 13, 2024

概括

超重元素 (SHE) 化合物Tennessine (Ts) 和Astatine (At) 在黄金表面表现出强烈的吸附. 在吸附实验中,Tennessine化合物比Astatine化合物更容易区分.

科学领域:

计算化学计算化学
相对论量子化学相对论量子化学
超重元素 (SHE) 研究研究

背景情况:

了解超重元素的化学性质对于扩展周期表至关重要.
表面的吸附行为为SHEs的挥发性和反应性提供了洞察力.
由于它们的稀缺性和短半衰期,对SHEs的实验研究具有挑战性.

研究的目的:

为了预测Tennessine (Ts) 和Astatine (At) 化合物在黄金表面上的吸附能量.
为了支持SHE表征的"一次一个原子"气相色谱实验.
根据它们的吸附行为来区分SHE化合物的挥发性和反应性.

主要方法:

相对论周期密度函数理论 (DFT) 的计算使用AMS - 一种计算化学软件进行.
对At和Ts的各种氧化物和氧化水化物 (MO,MO2,MOO,MO(OH)) 计算了吸附能量 (Eads).
该研究的重点是与黄金 (Au) 表面的相互作用.

主要成果:

预计所有研究的At和Ts化合物都会对黄金表面强烈吸附.
与Astatine (At) 化合物相比,Tennessine (Ts) 化合物具有更强的吸附和更高的反应性.
At化合物的吸附能是相似的,这使得在实验中难以区分.
Ts化合物的吸附能量显示出更显著的差异,允许物种差异化.

结论:

相对论DFT计算为金表面上的SHE吸附提供了有价值的预测.
预计在气相色谱实验中,Tennessine化合物比Astatine化合物更容易区分.
这些发现支持在单个原子水平上对SHE挥发性和反应性的实验研究.

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