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

C. E. Martinez-Nuñez; Y. Delgado-Beleño; M. Cortez-Valadez; O. Rocha-Rocha; Ramón A.B. Alvarez; M. Flores-Acosta

doi:10.4279/pip.150004

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

C. E. Martinez-Nuñez^*, Y. Delgado-Beleño, M. Cortez-Valadez, O. Rocha-Rocha, Ramón A.B. Alvarez, M. Flores-Acosta

^*Corresponding author for this work

Research output: Contribution to journal › Review article › peer-review

Abstract

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.

Original language	English
Article number	150004
Journal	Papers in Physics
Volume	15
DOIs	https://doi.org/10.4279/pip.150004
State	Published - 1 Jan 2023

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© 2023, Instituto de Fisica de Liquidos y Sistemas Biologicos. All rights reserved.

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title = "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",

abstract = "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.",

author = "Martinez-Nu{\~n}ez, {C. E.} and Y. Delgado-Bele{\~n}o and M. Cortez-Valadez and O. Rocha-Rocha and Alvarez, {Ram{\'o}n A.B.} and M. Flores-Acosta",

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T1 - Insights into vibrational and electronic properties of (6,6)-phenyl-C61-butyric acid methyl ester (PCBM) chemical bonding with (CuO)n clusters

T2 - a DFT study

AU - Martinez-Nuñez, C. E.

AU - Delgado-Beleño, Y.

AU - Cortez-Valadez, M.

AU - Rocha-Rocha, O.

AU - Alvarez, Ramón A.B.

AU - Flores-Acosta, M.

PY - 2023/1/1

Y1 - 2023/1/1

N2 - 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.

AB - 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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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

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