A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe
Abstract
:1. Introduction
2. Results and Discussion
2.1. Surface Modifier Molecules
2.2. Slab Model Analysis for TBP as Surface Modifier
3. Materials and Methods
4. Conclusions
Author Contributions
Funding
Institutional Review Board Statement
Informed Consent Statement
Data Availability Statement
Acknowledgments
Conflicts of Interest
References
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Molecule | VIE (eV) | VEA (eV) | Egap (eV) |
---|---|---|---|
TBP | 8.272 | –0.739 | 6.302 |
CH2O | 9.936 | –1.283 | 1.756 |
Surface | Structure | ΔE (kcal·mol−1) | Eads (kcal·mol−1) |
---|---|---|---|
(100) | #1 | 0.00 | −45.29 |
(110) | #1 | 0.00 | −44.36 |
(110) | #2 | 1.75 | −42.61 |
(110) | #3 | 0.96 | −43.39 |
(111)Pb | #1 | 9.09 | 8.25 |
(111)Pb | #2 | 17.14 | 16.30 |
(111)Pb | #3 | 0.00 | −0.84 |
Surface | n | Energy [Ry] | Area [Å2] | γ [meV·Å−2] |
---|---|---|---|---|
(100) | 27 | −4429.33 | 185.97 | 26.54 |
(110) | 27 | −4428.52 | 263.00 | 39.82 |
(111)Pb | 18 | −2952.41 | 139.36 | 46.91 |
Surface | Str | Eint [kcal·mol−1] | Edis [kcal·mol−1] | QTBP [e] | γ [meV·Å−2] | Δγ [meV·Å−2] | Ratio to γ100 |
---|---|---|---|---|---|---|---|
(100) | #1 | −12.69 | −32.60 | −0.06 | 15.97 | −10.57 | 1.00 |
(110) | #3 | −13.11 | −31.25 | −0.07 | 32.50 | −7.32 | 2.03 |
(111)Pb | #3 | −32.29 | −31.45 | −0.19 | 46.64 | −0.27 | 2.91 |
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Rojas-Chávez, H.; Miralrio, A.; Juárez-García, J.M.; Carbajal-Franco, G.; Cruz-Martínez, H.; Montejo-Alvaro, F.; Valdés-Madrigal, M.A. A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe. Int. J. Mol. Sci. 2022, 23, 11194. https://doi.org/10.3390/ijms231911194
Rojas-Chávez H, Miralrio A, Juárez-García JM, Carbajal-Franco G, Cruz-Martínez H, Montejo-Alvaro F, Valdés-Madrigal MA. A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe. International Journal of Molecular Sciences. 2022; 23(19):11194. https://doi.org/10.3390/ijms231911194
Chicago/Turabian StyleRojas-Chávez, Hugo, Alan Miralrio, José M. Juárez-García, Guillermo Carbajal-Franco, Heriberto Cruz-Martínez, Fernando Montejo-Alvaro, and Manuel A. Valdés-Madrigal. 2022. "A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe" International Journal of Molecular Sciences 23, no. 19: 11194. https://doi.org/10.3390/ijms231911194