{"status":"ok","message-type":"work","message-version":"1.0.0","message":{"indexed":{"date-parts":[[2026,1,23]],"date-time":"2026-01-23T09:11:33Z","timestamp":1769159493381,"version":"3.49.0"},"reference-count":20,"publisher":"MDPI AG","issue":"19","license":[{"start":{"date-parts":[[2022,9,23]],"date-time":"2022-09-23T00:00:00Z","timestamp":1663891200000},"content-version":"vor","delay-in-days":0,"URL":"https:\/\/creativecommons.org\/licenses\/by\/4.0\/"}],"funder":[{"name":"Tecnol\u00f3gico Nacional de M\u00e9xico (TecNM)","award":["13359.21-P"],"award-info":[{"award-number":["13359.21-P"]}]},{"name":"Tecnol\u00f3gico Nacional de M\u00e9xico (TecNM)","award":["13559.22-P"],"award-info":[{"award-number":["13559.22-P"]}]},{"name":"Tecnol\u00f3gico de Monterrey","award":["13359.21-P"],"award-info":[{"award-number":["13359.21-P"]}]},{"name":"Tecnol\u00f3gico de Monterrey","award":["13559.22-P"],"award-info":[{"award-number":["13559.22-P"]}]}],"content-domain":{"domain":[],"crossmark-restriction":false},"short-container-title":["IJMS"],"abstract":"<jats:p>A process control agent is an organic additive used to regulate the balance between fracturing and mechanical kneading, which control the size of the as-milled particles. Tributyl phosphate (TBP) is evaluated to act as surface modifier of PbTe, and it is compared with the results obtained using formaldehyde (CH2O). In order to elucidate the nature of the interaction between TBP and the PbTe surface, global and local descriptors were calculated via the density functional theory. First, TBP and CH2O molecules are structurally optimized. Then, vertical ionization energies as well as vertical electron affinities are calculated to elucidate how both molecules behave energetically against removal and electron gain, respectively. The results were compared with those obtained from the electrostatic potential mapped on the van der Waals isosurface. It is inferred that the theoretical insights are useful to propose adsorption modes of TBP and CH2O on the PbTe surface, which are usable to rationalize the facets exposed by PbTe after the surface treatment. The optimized structures of the compound systems showed a close correlation between the surface energy shift (\u0394\u03b3) and the PbTe facets exhibited. Finally, a Wulff construction was built to compare the usage of TBP and CH2O molecules in PbTe morphology.<\/jats:p>","DOI":"10.3390\/ijms231911194","type":"journal-article","created":{"date-parts":[[2022,9,25]],"date-time":"2022-09-25T23:13:27Z","timestamp":1664147607000},"page":"11194","update-policy":"https:\/\/doi.org\/10.3390\/mdpi_crossmark_policy","source":"Crossref","is-referenced-by-count":7,"title":["A Comparative DFT Study on Process Control Agents in the Mechanochemical Synthesis of PbTe"],"prefix":"10.3390","volume":"23","author":[{"ORCID":"https:\/\/orcid.org\/0000-0002-2856-2043","authenticated-orcid":false,"given":"Hugo","family":"Rojas-Ch\u00e1vez","sequence":"first","affiliation":[{"name":"Tecnol\u00f3gico Nacional de M\u00e9xico, Instituto Tecnol\u00f3gico de Tl\u00e1huac II, Camino Real 625, Col. Jardines del Llano, San Juan Ixtayopan, Alcald\u00eda Tl\u00e1huac, Mexico City 13550, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Alan","family":"Miralrio","sequence":"additional","affiliation":[{"name":"Tecnologico de Monterrey, Escuela de Ingenier\u00eda y Ciencias, Ave. Eugenio Garza Sada 2501, Monterrey 64849, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"given":"Jos\u00e9 M.","family":"Ju\u00e1rez-Garc\u00eda","sequence":"additional","affiliation":[{"name":"Industrial Division, Universidad Tecnol\u00f3gica del Estado de Quer\u00e9taro, Av. Pie de la Cuesta 2501, Nacional, Santiago de Quer\u00e9taro 76148, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]},{"ORCID":"https:\/\/orcid.org\/0000-0001-6090-5897","authenticated-orcid":false,"given":"Guillermo","family":"Carbajal-Franco","sequence":"additional","affiliation":[{"name":"Tecnol\u00f3gico Nacional de M\u00e9xico, Instituto Tecnol\u00f3gico de Toluca, Division of Graduate Studies and Research, Av. 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Ing. Carlos Rojas Guti\u00e9rrez 2120, Fracc. Valle de La Herradura, Ciudad Hidalgo 61100, Mexico"}],"role":[{"role":"author","vocabulary":"crossref"}]}],"member":"1968","published-online":{"date-parts":[[2022,9,23]]},"reference":[{"key":"ref_1","doi-asserted-by":"crossref","first-page":"7196","DOI":"10.1021\/acs.inorgchem.1c00259","article-title":"Oriented-Attachment- And Defect-Dependent PbTe Quantum Dots Growth: Shape Transformations Supported by Experimental Insights and DFT Calculations","volume":"60","author":"Miralrio","year":"2021","journal-title":"Inorg. Chem."},{"key":"ref_2","doi-asserted-by":"crossref","first-page":"163","DOI":"10.1080\/21663831.2022.2029779","article-title":"Nanomaterials by severe plastic deformation: Review of historical developments and recent advances","volume":"10","author":"Edalati","year":"2022","journal-title":"Mater. Res. 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