Adamantane-type clusters: compounds with a ubiquitous architecture but a wide variety of compositions and unexpected materials properties

Rinn, Niklas; Rojas-León, Irán; Peerless, Benjamin; Gowrisankar, Saravanan; Ziese, Ferdinand; Rosemann, Nils W.; Pilgrim, Wolf-Christian; Sanna, Simone; Schreiner, Peter R.; Dehnen, Stefanie

doi:10.1039/d4sc01136h

Chem. Sci.

2024

DOI: 10.1039/d4sc01136h

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Adamantane-type clusters: compounds with a ubiquitous architecture but a wide variety of compositions and unexpected materials properties

Niklas Rinn,

Irán Rojas-León,

Benjamin Peerless

et al.

Abstract: The research of adamantane-type compounds has gained momentum in recent years, yielding remarkable new applications for this class of materials. In particular, organic adamantane derivatives (AdR4) or inorganic adamantane-type compounds...

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Cited by 3 publications

References 680 publications

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Origin of the Nonlinear Optical Response in Organotetrel Molecules, (Hetero)adamantane-Type Clusters with Organic Substituents, and Related Species

Ziese,

Wang,

Rojas León

et al. 2024

J. Phys. Chem. A

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The nonlinear optical response of (hetero)adamantanetype clusters and organotetrel molecules with the general formula [(RT) 4 E 6 ] and [TR 4 ] (T = group 14, R = organic substituents, E = S, CH 2 ) is investigated from first principles. These clusters have been reported to efficiently convert infrared radiation into white light and are therefore extremely attractive functional materials for a multitude of applications. We demonstrate that the optical nonlinearities of the clusters in the range from 0 to 3 eV have their origin in electronic transitions within the substituents. The cluster core does not directly take part to the generation process; however, it strongly affects the intensity of the linear and nonlinear response. The relationships between optical properties and cluster symmetry, stoichiometry, substituent field, core composition, and further structural characteristics are investigated by systematical variation of R and T. This also demonstrates the possibility to finely tune the intensity as well as the frequency dependence of the optical response. Upon formation of cluster dimers, the intensity of the nonlinearities depends on the overall dimer geometry. In the case of heterogeneous dimers, the optical response strongly resembles that of a dominant cluster. Similarly, upon formation of cluster crystals, the compound inherits the optical characteristics of the parent molecules.

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Origin of the Nonlinear Optical Response in Organotetrel Molecules, (Hetero)adamantane-Type Clusters with Organic Substituents, and Related Species

Ziese,

Wang,

Rojas León

et al. 2024

J. Phys. Chem. A

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Nonlinear Optical Response of Tetrel-Modified Tetraphenyl-Adamantane Clusters

Ziese,

Sanna

2024

ACS Omega

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The second harmonic generation (SHG) properties of adamantane-based tetraphenyl clusters are predicted from first principles and analyzed on the basis of the involved electronic transitions. In particular, the effect of a tetrel substitution in the cluster core on the nonlinear optical response is investigated. Electronic transitions spatially localized at the substituents are found to be responsible for the optical nonlinearities. The intensity of the SHG signal grows with the atomic number of the considered tetrel. As the substitution does not distort the cluster core or substantially alter its symmetry, the enhanced SHG intensity is traced to a higher electron density at the substituents. The latter results in a larger spatial overlap of the states involved in the electronic transitions, which increases their probability. The presented results provide a theoretical foundation for the design of tailored nonlinear optical sources.

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Diamidocarbene-derived palladium and nickel–sulfur clusters

Lee,

Noh,

Kim

2024

Chem. Commun.

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Adamantane-type clusters: compounds with a ubiquitous architecture but a wide variety of compositions and unexpected materials properties

Abstract: The research of adamantane-type compounds has gained momentum in recent years, yielding remarkable new applications for this class of materials. In particular, organic adamantane derivatives (AdR4) or inorganic adamantane-type compounds...

Cited by 3 publications

References 680 publications

Origin of the Nonlinear Optical Response in Organotetrel Molecules, (Hetero)adamantane-Type Clusters with Organic Substituents, and Related Species

Origin of the Nonlinear Optical Response in Organotetrel Molecules, (Hetero)adamantane-Type Clusters with Organic Substituents, and Related Species

Nonlinear Optical Response of Tetrel-Modified Tetraphenyl-Adamantane Clusters

Diamidocarbene-derived palladium and nickel–sulfur clusters

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