2019
DOI: 10.1021/acs.jpcc.9b05342
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Revelation of the Nature of the Ligand–PbS Bond and Its Implication on Chemical Functionalization of PbS

Abstract: Chemical functionalization of metal sulfides by adsorption of specially designed ligands is of primary importance in efficiently manipulating the physicochemical properties of the target surface. Despite the widely studied ligand–metal molecular systems and the generally used binding energy concept, reports on the bond character of ligand–metal sulfide and its implication on the design of ligands with enhanced functionalities are rather scarce. Herein, using density functional theory calculations, we studied t… Show more

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Cited by 3 publications
(5 citation statements)
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“…For both the CQD‐AI and CQD‐PbI 2 (SAP) surfaces with pronounced charge redistribution after structure convergence, the interaction between the passivation layer and the CQD surface exhibits strong ionic bonding characteristics. [ 44 ] The electrons mainly accumulate on the top layer of the PbS bonding region and I atoms in the CQD‐AI system, whereas the electrons uniformly distribute in the PbI 2 passivation layer in the CQD‐PbI 2 (SAP) system. Figure 5c presents the planar average charge density difference that is perpendicular to the direction of constructed models, and the Bader charge was analyzed.…”
Section: Resultsmentioning
confidence: 99%
“…For both the CQD‐AI and CQD‐PbI 2 (SAP) surfaces with pronounced charge redistribution after structure convergence, the interaction between the passivation layer and the CQD surface exhibits strong ionic bonding characteristics. [ 44 ] The electrons mainly accumulate on the top layer of the PbS bonding region and I atoms in the CQD‐AI system, whereas the electrons uniformly distribute in the PbI 2 passivation layer in the CQD‐PbI 2 (SAP) system. Figure 5c presents the planar average charge density difference that is perpendicular to the direction of constructed models, and the Bader charge was analyzed.…”
Section: Resultsmentioning
confidence: 99%
“…Therefore, these important theoretical results indicate that the ABT ligands may result in strong electronic coupling between the CQD and surface ligand, facilitating charge transfer between the CQD and surface ligand . Additionally, hybridization at a slightly deeper level may benefit light absorption and carrier delocalization of CQDSCs. ,, …”
mentioning
confidence: 96%
“…The results reveal that the electrons accumulated intensively mainly around the S ligand atoms, and the electrons in the intermediate region between the CQD and surface ligand were mostly depleted. Therefore, charge transfer between the CQD and surface ligand is favorable for these systems, and the interaction between the CQD and surface ligand exhibits strong ionic bonding characteristics …”
mentioning
confidence: 99%
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