B-Doped Graphdiynes and Several of Their Corresponding Oxides: A Theoretical Study by X-ray Spectra.

Boron doping can significantly improve the electronic structure and physical and chemical properties of graphdiyne (GDY), which also expands its application prospects in photoelectricity, catalysis, and biology. The accurate configurations characterization of B-doped graphdiyne (B-GDY) has not been achieved due to insufficient experimental and theoretical research. The current work involves the simulation of the geometries of 11 typical B-GDY and B-doped graphdiyne oxides [B(O)-GDY] as well as a pristine GDY, along with their X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra at the density functional theory (DFT) level.

Theoretic Study of Sulfur-Doped Graphdiynes by X-ray Spectroscopy.

Sulfur-doped graphdiyne at different sites has a tremendous impact on its electronic structure and properties. Due to the large number of S-doping sites, there is no comprehensive and systematic experimental and theoretical study regarding the identification of S-doped graphdiyne configurations. In this paper, X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra as well as geometries of 10 sulfur-doped graphdiyne molecules have been simulated at the density functional theory (DFT) level.

Theoretical Study on the Structure and Spectral Properties of Several Classical C Isomers and Their Newly Synthesized Derivatives.

The ground-state electronic/geometrical structures of the three classical isomers (15)-C, (13)-C, and (8)-C as well as the corresponding embedded derivatives U@(15)-C, YCN@(13)-C, and U@(8)-C have been calculated at the density functional theory (DFT) level. Then, the isomers of C were theoretically identified by X-ray photoelectron spectroscopy (XPS) and near X-ray absorption fine-structure spectroscopy (NEXAFS). The spectral components of total spectra for carbon atoms in various local environments have been investigated.

Theoretical Study on the Structure and Spectral Properties of Several Classical and Non-Classical C Isomers and Their Newly Synthesized Derivatives.

X-ray photoelectron spectroscopy (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, as well as the ground-state electronic/geometrical structures of the newly discovered two non-classical isomers C-C(NC2) and C-C(NC3) with their derivatives C-C(NC2)(CF) and C-C(NC3)Cl, as well as the non-IPR(isolated pentagon rule) isomer C-C with its embedded metal fullerene U@C-C have been calculated at the density functional theory (DFT) level. The electronic structure after chlorination is significantly different in the simulated X-ray spectrum. Both XPS and NEXAFS spectra reflect obvious isomer dependence, indicating that the "fingerprint" in X-ray spectroscopy can provide an effective means for the identification of the above-mentioned fullerene isomers.

Structural and Spectral Properties of a Nonclassical C Isomer with Its Hydrogenated Derivative CH in Theory.

X-ray photoelectron and near-edge X-ray absorption fine structure (NEXAFS) spectra, as well as the ground-state electronic/geometrical structures of a newly discovered nonclassical isomer -C(NC), and two classical fullerene isomers -C and -C with their hydrogenated derivatives [ -CH(NC), -CH, and -CH] have been calculated at the density functional theory (DFT) level. Significant differences were observed in the electronic structures and simulated X-ray spectra after hydrogenation. Simultaneously, both X-ray photoelectron and NEXAFS spectra reflected conspicuous isomer dependence, indicating that the "fingerprints" in the X-ray spectra can offer an effective method for identifying the above-mentioned fullerene isomers.

Spinel ZnVO nanosheets a one-step hydrothermal synthesis with peroxidase-like activity for high sensitivity glucose colorimetric detection in synthetic perspiration.

Due to their specific spinel structure, ternary oxides with multi-catalytic sites on a highly active exposed surface are recommended as alternative bio-catalysts. Spinel zinc vanadate with two-dimensional nanosheets (Zn3V3O8 NSs) was synthesised using a one-step hydrothermal route with CTAB and glycine as a bi-surfactant, where each NS has a thin thickness (25 nm) and wide cross section (2 μm). As a key parameter for peroxidase-like activity, the Michaelis-Menten constant (Km) for Zn3V3O8 NSs was calculated to be 0.

Structural and spectral properties of a non-classical C isomer and its fluorinated derivatives in theory.

The traditional classical fullerene is only composed of pentagons and hexagons, with many different topologies, of which only a few structures conform to the isolated pentagon rule (IPR), which means all five-membered rings are separated by hexagons, whereas isomers that violate the rule are called non-IPR isomers. In contrast, the non-classical fullerene consists of other kinds of polygons such as squares and heptagons in addition to pentagons and hexagons. X-ray photoelectron spectra (XPS), near-edge X-ray absorption fine structure (NEXAFS) spectra and X-ray emission spectra (XES), as well as the ground-state electronic/geometrical structures of the important non-IPR isomers -C and -C, and the remarkable non-classical isomer -C(NC) with its two fluorides -C(NC)F(A) and -C(NC)F(B), have been computed at the density functional theory (DFT) level.

Theoretical studies on the structural and spectral properties of two specific C isomers and the chlorinated species CCl.

X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra as well as the ground-state electronic/geometrical structures of C captured in experiment and the most controversial isomer C ( - and -symmetry, respectively) have been calculated at the density functional theory (DFT) level. After chlorination, significant changes were observed in the electronic structure and X-ray spectra. Both XPS and NEXAFS spectra showed strong isomer dependence.

First-principles studies on the structural and spectral properties of C72 isomers and the chlorinated derivative C72Cl4.

X-ray photoelectron (XPS) and near-edge X-ray absorption fine structure (NEXAFS) spectra, as well as the ground-state electronic/geometrical structures of two important isomers of the elusive C72 fullerene family (C2v- and D6d-symmetry, respectively) and the corresponding chlorinated derivative C72Cl4, which are newly captured in the experiment, have been simulated at the density functional theory (DFT) level. Effective changes in the electronic structure and simulated X-ray spectra have been observed after chlorination. Both spectra show strong isomer dependence, therefore the "fingerprints" in the X-ray spectra offer a useful method for isomer identification of the above-mentioned fullerenes.