(6,6)-苯基- c61 -丁酸甲酯(PCBM)与(CuO)n簇化学键合的振动和电子性质:DFT研究

IF 1.2 Q3 PHYSICS, MULTIDISCIPLINARY Papers in Physics Pub Date : 2023-10-19 DOI:10.4279/pip.150004

Carlos Eduardo Martínez-Núñez, Y Delgado-Beleño, M Cortez-Valadez, O Rocha-Rocha, Ramón A B Alvarez, M Flores-Acosta

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引用次数: 0

摘要

采用密度泛函理论(DFT)研究了[6,6]-苯基- c61 -丁酸甲酯(PCBM)与(CuO)n簇之间化学键的电子和振动性质。化学吸附后，PCBM的HOMO轨道主要向(CuO)n方向移动，导致带隙明显减小。同样，建立的键负责边界轨道的空间重新分布，主要是朝向团簇。此外，轨道分析表明，Cu原子对化学键的主要贡献来源于Cu原子。PCBM的拉曼强度显示出与团簇建立化学键有显著增强的结果。此外，化学吸附后，在拉曼光谱中观察到新的正态模式。

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Insights into vibrational and electronic properties of (6,6)-phenyl-C61-butyric acid methyl ester (PCBM) chemical bonding with (CuO)n clusters: a DFT study

Density functional theory (DFT) was used to study the electronic and vibrational properties of the chemical bond between the [6,6]-phenyl-C61-Butyric acid methyl ester (PCBM) and (CuO)n clusters. After chemical adsorption, the HOMO orbitals of PCBM primarily shifted towards (CuO)n, leading to a noticeable reduction in the band gap. Similarly, the bond established is responsible for the spatial redistribution of boundary orbitals, mainly towards the clusters. In addition, the orbital analysis revealed that the primary contributions to the chemical bond originated from the Cu atoms. The PCBM Raman intensity shows a meaningful enhancement consequence of the chemical bond established with the clusters. In addition, new normal modes of PCBM are observed in the Raman activity spectrum after the chemical adsorption.

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Papers in Physics PHYSICS, MULTIDISCIPLINARY-

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1.90

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0.00%

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