Electron Localization Function and Compton Profiles of Cu<sub>2</sub>O

Maurya, V.; Joshi, K. B.

doi:10.1021/acs.jpca.8b12102

“…Based on Bader charge analysis [details in Supporting Information (SI)], the Cu‐to‐ O L charge transfer is 0.14 e . The mapping of the electron localization function (ELF, Figure 1 g) demonstrates that the localized charge is distributed near O L , confirming an ionic bonding between O L and the Cu substrate [34] . As a result, the adsorption energy of BCPM on Cu(111) in this structural phase is −1.79 eV per molecule, and the intermolecular interaction is −0.51 eV per molecule.…”

Section: Methodsmentioning

confidence: 75%

On‐Surface Decarboxylation Coupling Facilitated by Lock‐to‐Unlock Variation of Molecules upon the Reaction

Wang

¹

,

Li

²

,

Ding

³

et al. 2021

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On-surface synthesis (OSS) involving relatively high energy barriers remains challenging due to a typical dilemma: firm molecular anchor is required to prevent molecular desorption upon the reaction, whereas sufficient lateral mobility is crucial for subsequent coupling and assembly. By locking the molecular precursors on the substrate then unlocking them during the reaction, we present a strategy to address this challenge. High-yield synthesis based on well-defined decarboxylation, intermediate transition, and hexamerization is demonstrated, resulting in an extended and ordered network exclusively composed of the newly synthesized macrocyclic compound. Thanks to the steric hindrance of its maleimide group, we attain a preferential selection of the coupling. This work unlocks a promising path to enrich the reaction types and improve the coupling selectivity hence the structual homogeneity of the final product for OSS.

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“…Electron Localization and Magnetic Spin Distributions. In order to gain some insight into the electron density range and chemical bonding nature as Li is inserted, we used the electron localization function (ELF) 35 derived from our DFT calculations. The electron localization in each system was assessed via a topological analysis by slicing a 2-D lattice plane through the dopant sites to display the chemical bonding at the regions of the transition metal atom of interest in relation to four of the surrounding oxygen atoms (see Supporting Information to view the exact Miller indices of each plane).…”

Section: ■ Computational Methodsmentioning

confidence: 99%

Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-Li_xVOPO₄ Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries

Iyer

¹

,

Goddard

²

2020

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We report here the predicted structural and electrochemical characteristics of ε-Li x VOPO 4 doped with 25% Cr or Mo using density functional theory (DFT) calculations. We predict the charging potentials as a function of lithiation and the DFT energetics for various phases of Li x VOPO 4 from x = 0 to 2.5. We further highlight the electron localization function (ELF) and magnetic spin distributions over the lithiation cycle. For Cr−Li x VOPO 4 , we find an intermediate phase at x = 1.5, and for Mo−Li x VOPO 4 , we find two intermediate phases at x = 0.5 and 1.5. We predict a 50% increase in lithium capacity for both doped and undoped systems with reasonable voltaic behavior and additionally find that the spins on undoped and Cr-doped Li x VOPO 4 stay ferromagnetic throughout the entire lithiation cycle. Overall, we predict an increase in the electrochemical and structural capabilities with Cr and Mo dopants, suggesting Cr and Mo-doped ε-LiVOPO 4 as potentially promising cathodes for next generation lithium-ion batteries.

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“…Based on Bader charge analysis [details in Supporting Information (SI)], the Cu-to-O L charge transfer is 0.14 e. The mapping of the electron localization function (ELF, Figure 1 g) demonstrates that the localized charge is distributed near O L , confirming an ionic bonding between O L and the Cu substrate. [34] As a result, the adsorption energy of BCPM on Cu(111) in this structural phase is À1.79 eV per molecule, and the intermolecular interaction is À0.51 eV per molecule.…”

mentioning

confidence: 92%

On‐Surface Decarboxylation Coupling Facilitated by Lock‐to‐Unlock Variation of Molecules upon the Reaction

Wang

¹

,

Li

²

,

Ding

³

et al. 2021

View full text Add to dashboard Cite

On-surface synthesis (OSS) involving relatively high energy barriers remains challenging due to a typical dilemma: firm molecular anchor is required to prevent molecular desorption upon the reaction, whereas sufficient lateral mobility is crucial for subsequent coupling and assembly. By locking the molecular precursors on the substrate then unlocking them during the reaction, we present a strategy to address this challenge. High-yield synthesis based on well-defined decarboxylation, intermediate transition, and hexamerization is demonstrated, resulting in an extended and ordered network exclusively composed of the newly synthesized macrocyclic compound. Thanks to the steric hindrance of its maleimide group, we attain a preferential selection of the coupling. This work unlocks a promising path to enrich the reaction types and improve the coupling selectivity hence the structual homogeneity of the final product for OSS.

show abstract

Electron Localization Function and Compton Profiles of Cu₂O

Cited by 19 publications

References 59 publications

On‐Surface Decarboxylation Coupling Facilitated by Lock‐to‐Unlock Variation of Molecules upon the Reaction

On‐Surface Decarboxylation Coupling Facilitated by Lock‐to‐Unlock Variation of Molecules upon the Reaction

Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-Li_xVOPO₄ Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries

On‐Surface Decarboxylation Coupling Facilitated by Lock‐to‐Unlock Variation of Molecules upon the Reaction

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Electron Localization Function and Compton Profiles of Cu2O

Cited by 19 publications

References 59 publications

On‐Surface Decarboxylation Coupling Facilitated by Lock‐to‐Unlock Variation of Molecules upon the Reaction

On‐Surface Decarboxylation Coupling Facilitated by Lock‐to‐Unlock Variation of Molecules upon the Reaction

Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-LixVOPO4 Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries

On‐Surface Decarboxylation Coupling Facilitated by Lock‐to‐Unlock Variation of Molecules upon the Reaction

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Electron Localization Function and Compton Profiles of Cu₂O

Electrochemical Performance and Structures of Chromium and Molybdenum-Doped ε-Li_xVOPO₄ Predicted as Promising Cathodes for Next Generation Lithium-Ion Batteries