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首页> 外文期刊>The journal of physical chemistry, A. Molecules, spectroscopy, kinetics, environment, & general theory >Ligand Effects on the Linear Response Hubbard U: The Case of Transition Metal Phthalocyanines
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Ligand Effects on the Linear Response Hubbard U: The Case of Transition Metal Phthalocyanines

机译：Ligand对线性反应Hubbard U的影响：过渡金属酞菁的情况

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摘要

It is established that density functional theory (DFT) + U is a better choice compared to DFT for describing the correlated electron metal center in organometallics. The value of the Hubbard U parameter may be determined from linear response, either by considering the response of the metal site alone or by additionally considering the response of other sites in the compound. We analyze here in detail the influence of ligand shells of increasing size on the U parameter calculated from the linear response for five transition metal phthalocyanines. We show that the calculated multiple-site U ligand atoms that are mainly responsible for this difference are is larger than the single-site U by as much as 1 eV and the ligand atoms that are mainly responsible for this difference are the isoindole nitrogen atoms directly bonded to the central metal atom. This suggests that a different U value may be required for computations of chemisorbed molecules compared to physisorbed and gas-phase cases.
机译：与DFT相比，确定密度泛函理论（DFT）+ U是更好的选择，用于描述有机金属中的相关电子金属中心。 通过考虑单独的金属位点的响应或另外考虑化合物中的其他位点的响应，可以从线性响应确定喧哗的U参数的值。 我们详细介绍了与五种过渡金属酞菁的线性响应计算的u参数上增加尺寸的配体壳的影响。 我们表明，主要负责这种差异的计算的多立场U配体原子大于单位U的单位U多达1eV，主要负责这种差异的配体原子是直接含有异吲哚氮原子 粘合到中央金属原子。 这表明与物质化和气相案例相比，化学化分子的计算可能需要不同的U值。

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