Dataset Information

Structures, Stabilities, and Spectral Properties of Endohedral Borospherenes M@B₄₀ ^0/- (M = H₂, HF, and H₂O).

ABSTRACT: The discovery of borospherene B₄₀ leads to a new beginning for the study of boron chemistry and may lead to new boron-based nanomaterials. Based on density functional theory, the structures, electronic properties, infrared and Raman spectra, photoelectron spectra, and electronic absorption spectra of endohedral borospherenes M@B₄₀ ^0/- (M = H₂, HF, and H₂O) are investigated. It is found that H₂, HF, and H₂O monomers can form stable endohedral borospherenes M@B₄₀ ^0/- (M = H₂, HF, and H₂O). In addition, the calculated results indicate that the doped molecule at the off-center location can relax to the center location within the cage and the symcenter of the doped molecule is almost located in the center of the cage. Unlike endohedral metalloborospherene Ca@B₄₀, which is a charge-transfer complex between Ca²⁺ and B₄₀ ^2-, natural population analyses and chemical bonding analyses reveal that there is no significant charge transfer of the doped molecule. The calculated spectra indicate that doping of a molecule (H₂, HF, or H₂O) in borospherene B₄₀ can change the photoelectron spectra and doping of a polar molecule (HF or H₂O) in borospherene B₄₀ can change the spectral properties. For instance, the addition of a molecule can increase infrared and Raman-active modes and cause a red shift or blue shift of electronic spectra. These spectral features can be compared with future experimental values of endohedral borospherenes M@B₄₀ ^0/- (M = H₂, HF, and H₂O).

SUBMITTER: Li S

PROVIDER: S-EPMC6648648 | biostudies-literature | 2019 Mar

REPOSITORIES: biostudies-literature

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Publications

Structures, Stabilities, and Spectral Properties of Endohedral Borospherenes M@B40 0/- (M = H2, HF, and H2O).

Li Shixiong S Zhang Zhengping Z Long Zhengwen Z Chen Deliang D

ACS omega 20190322 3

The discovery of borospherene B40 leads to a new beginning for the study of boron chemistry and may lead to new boron-based nanomaterials. Based on density functional theory, the structures, electronic properties, infrared and Raman spectra, photoelectron spectra, and electronic absorption spectra of endohedral borospherenes M@B40 0/- (M = H2, HF, and H2O) are investigated. It is found that H2, HF, and H2O monomers can ...[more]

PMID: 31459723

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Project description:A theoretical study of geometrical structures, electronic properties, and spectral properties of single-atom transition metal-doped boron clusters MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) is performed using the CALYPSO approach for the global minimum search, followed by density functional theory calculations. The global minima obtained for the MB24 - (M = Sc, Ti, V, and Cr) clusters correspond to cage structures, and the MB24 - (M = Mn, Fe, and Co) clusters have similar distorted four-ring tubes with six boron atoms each. Interestingly, the global minima obtained for the NiB24 - cluster tend to a quasi-planar structure. Charge population analyses and valence electron density analyses reveal that almost one electron on the transition-metal atoms transfers to the boron atoms. The electron localization function (ELF) of MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) indicates that the local delocalization of MB24 - (M = Sc, Ti, V, Cr, and Ni) is weaker than that of MB24 - (M = Mn, Fe, and Co), and there is no obvious covalent bond between doped metal and B atoms. The spin density and spin population analyses reveal that open-shell MB24 - (M = Ti, Cr, Fe, and Ni) has different spin characteristics which are expected to lead to interesting magnetic properties and potential applications in molecular devices. The polarizability of MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) shows that MB24 - (M = Mn, Fe, and Co) has larger first hyperpolarizability, indicating that MB24 - (M = Mn, Fe, and Co) has a strong nonlinear optical response. Hence, MB24 - (M = Mn, Fe, and Co) might be considered as a promising nonlinear optical boron-based nanomaterial. The calculated spectra indicate that MB24 - (M = Sc, Ti, V, Cr, Mn, Fe, Co, and Ni) has different and meaningful characteristic peaks that can be compared with future experimental values and provide a theoretical basis for the identification and confirmation of these single-atom transition metal-doped boron clusters. Our work enriches the database of geometrical structures of doped boron clusters and can provide an insight into new doped boron clusters.

Dataset Information

Structures, Stabilities, and Spectral Properties of Endohedral Borospherenes M@B₄₀ ^0/- (M = H₂, HF, and H₂O).

Publications

Structures, Stabilities, and Spectral Properties of Endohedral Borospherenes M@B<sub>40</sub> <sup>0/-</sup> (M = H<sub>2</sub>, HF, and H<sub>2</sub>O).

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