Francisco Miguel Castro Martínez

Departamento: Física y Química Teórica
   Perfil: Profesores-Investigadores
 Nombramiento: Profesor de Carrera Titular
   Ubicación: Edificio B, Posgrado, Cubículo 218
  Teléfono: 55 56223783

 
 
Grados académicos
 
 

Licenciatura en Química, Facultad de Química, UNAM, 1977
Maestría en Ciencias Química, Faculta de Química, UNAM, 1984
Doctorado en Ciencias Químicas, Facultad de Química, UNAM, 1991


Docencia en Licenciatura y Posgrado
 
 

[L] Estructura de la Materia
[L] Química Cuántica
[L] Química Cuántica Computacional


Áreas de investigación
 
 
  • Química cuántica
  • Cúmulos de átomos
  • Interacción metal-ligante
  • Activación de moléculas
  • Interacción molécula-grafeno
  • Métodos computacionales
  • Funcionales de la densidad

Línea de Investigación
 
 
  • Activación de moléculas por: a) cúmulos de metales de transición
  • Superficies metálicas y láminas de grafeno, puras y dopadas

Estudio de átomos, moléculas, cúmulos de átomos de metales de transición e interacción metal-ligante mediante métodos de la Química Cuántica Computacional.


Posgrados en los que participa
 
 
  • Posgrado en Ciencias Químicas, UNAM
  • Posgrado en Ciencia e Ingeniería de Materiales, UNAM
  • Programa de Maestría y Doctorado en Música, UNAM

Publicaciones recientes
 
 

Benitez-Medina, G. E.*, Flores, R., Vargas, L., Cuenú, F., Sharma, P., Castro, M.*, & Ramírez, A.* (2021). Hybrid material by anchoring a ruthenium(ii) imine complex to SiO2: preparation, characterization and DFT studies. RSC Advances, 11(11), 6221-6233.
DOI:10.1039/d0ra09282g

Espinoza Vázquez, A.*, Figueroa, I. A., Rodriguez Gómez, F. J., Vásquez, A. P., Mata, R., Ángeles Beltrán, D., Miralrio, A., & Castro, M.* (2021). (–) – Epicatechin gallate as a corrosion inhibitor for bronze in a saline medium and theoretical study. Journal of Molecular Structure, 1227.
DOI:10.1016/j.molstruc.2020.129416

Espinoza Vázquez, A., Figueroa, I. A., Gómez, F. J. R., Vásquez, A. P., Mata, R., Ángeles Beltrán, D., Miralrio, A., & Castro, M. (2020). (–) – Epicatechin gallate as a corrosion inhibitor for bronze in a saline medium and theoretical study. Journal of Molecular Structure, 129416.
DOI:10.1016/j.molstruc.2020.129416

Limon, P., Miralrio, A.*, Gomez-Balderas, R.*, & Castro, M.* (2020). Carbon Monoxide Activation on Small Iron Magnetic Cluster Surfaces, FenCO, n = 1–20. A Theoretical Approach. Journal of Physical Chemistry A, 124(48), 9951-9962.
DOI:10.1021/acs.jpca.0c07042

Espinoza Vázquez, A., López Reséndiz, L. A., Figueroa, I. A., Rodríguez Gómez, F. J., Figueroa, M., Ángeles Beltrán, D., Castro, M., & Miralrio, A. (2020). Corrosion inhibition assessment on API 5L X70 steel by preussomerin G immersed in saline and saline acetic. Journal of Adhesion Science and Technology.
DOI:10.1080/01694243.2020.1826828

Espinoza-Vázquez, A., Rodríguez-Gómez, F. J., Negrón-Silva, G. E., González-Olvera, R., Ángeles-Beltrán, D., Palomar-Pardavé, M., Miralrio, A., & Castro, M. (2020). Fluconazole and fragments as corrosion inhibitors of API 5L X52 steel immersed in 1M HCl. Corrosion Science, 174, 108853.
DOI:10.1016/j.corsci.2020.108853

Limon, P., Miralrio, A., & Castro, M. (2020). Characterization of Magnetic Series of Iron-Carbon Clusters FenC0,±1 (n ≤ 13). Journal of Physical Chemistry C, 124(17), 9484-9495.
DOI:10.1021/acs.jpcc.9b11805

Valencia, I., López-Sandoval, H., Ávila-Torres, Y., Castro, M., & Barba-Behrens, N. (2020). Optical and electronic properties of nickel(II) coordinated to chiral amino-alcohols. An experimental and theoretical study. Journal of Molecular Structure, 1202.
DOI:10.1016/j.molstruc.2019.127200

Limon, P., Miralrio, A., & Castro, M. (2019). Small binary iron-carbon clusters with persistent high magnetic moments. A theoretical characterization. International Journal of Quantum Chemistry, 119(14).
DOI:10.1002/qua.25932

Miralrio, A., Rangel, E., & Castro, M. (2019). Activation of MoS2 monolayers by substitutional copper and silver atoms embedded in sulfur vacancies: A theoretical study. Applied Surface Science, 481, 611-624.
DOI:10.1016/j.apsusc.2019.03.107

Rodríguez-Gómez, F. J., Valdelamar, M. P., Vazquez, A. E., Del Valle Perez, P., Mata, R., Miralrio, A., & Castro, M. (2019). Mycophenolic acid as a corrosion inhibitor of carbon steel in 3% wt. NaCl solution. an experimental and theoretical study. Journal of Molecular Structure, 1183, 168-181.
DOI:10.1016/j.molstruc.2018.12.035

Castro, M., & Chigo Anota, E. (2019). Growth of iron clusters on octahedral B12N12 cage: A time-dependent-DFT analysis. Structural Chemistry, 30(1), 195-200.
DOI:10.1007/s11224-018-1193-2

Miralrio, A., Rangel Cortes, E., & Castro, M. (2018). Electronic properties and enhanced reactivity of MoS2 monolayers with substitutional gold atoms embedded into sulfur vacancies. Applied Surface Science, 455, 758-770.
DOI:10.1016/j.apsusc.2018.05.220

Anota, E. C., Villanueva, M. S., Hernández, A. B., Hernández, W. I., & Castro, M. (2018). Retention of carbon monoxide onto magnetic [BN fullerene: B6] and [BN fullerene: C6] nanocomposites. Applied Physics A: Materials Science and Processing, 124(9).
DOI:10.1007/s00339-018-2015-5

Limon, P., Miralrio, A., & Castro, M. (2018). Adsorption and dissociation of carbon monoxide on iron and iron-carbon clusters: Fen+2CO and FenC+2CO, n=4 and 7. A theoretical study. Computational and Theoretical Chemistry, 1129, 37-47.
DOI:10.1016/j.comptc.2018.02.018

Hernández, E., Bertin, V., Soto, J., Miralrio, A., & Castro, M. (2018). Catalytic reduction of nitrous oxide by the low-symmetry Pt8 cluster. Journal of Physical Chemistry A, 122(8), 2209-2220.
DOI:10.1021/acs.jpca.7b11055

García-Ortiz, A. L., Domínguez-González, R., Romero-Ávila, M., Flores-Pérez, B., Guillén, L., Castro, M., & Barba-Behrens, N. (2018). The role of weak interactions in self-assembly of supramolecular associations of benzothiazole derivatives and their coordination compounds. Inorganica Chimica Acta, 471, 550-560.
DOI:10.1016/j.ica.2017.10.012

Anota, E. C., Villanueva, M. S., Morales, A. E., & Castro, M. (2018). Stability, electronic and magnetic properties of the octagraphene-like boron nitride nanosheets: In silico studies. Fullerenes Nanotubes and Carbon Nanostructures, 26(2), 93-99.
DOI:10.1080/1536383X.2017.1422489

Vergara Reyes, H. N., Chigo Anota, E., & Castro, M. (2018). C60-like boron carbide and carbon nitride fullerenes: Stability and electronic properties obtained by DFT methods. Fullerenes Nanotubes and Carbon Nanostructures, 26(1), 52-60.
DOI:10.1080/1536383X.2017.1402006

Chigo Anota, E., Salazar Villanueva, M., Shakerzadeh, E., & Castro, M. (2018). Adsorption and possible dissociation of glucose by the [BN fullerene-B 6 ] magnetic nanocomposite. in silico studies. Applied Nanoscience (Switzerland), 8(3), 455-465.
DOI:10.1007/s13204-018-0664-5

Moral, M., Garzón-Ruiz, A., Castro, M., Canales-Vázquez, J., & Sancho-García, J. C. (2017). Virtual design in organic electronics: Screening of a large set of 1,4-bis(phenylethynyl)benzene derivatives as molecular semiconductors. Journal of Physical Chemistry C, 121(51), 28249-28261.
DOI:10.1021/acs.jpcc.7b07284

Juárez, A. R., Anota, E. C., Cocoletzi, H. H., Ramírez, J. F. S., & Castro, M. (2017). Stability and electronic properties of armchair boron nitride/carbon nanotubes. Fullerenes Nanotubes and Carbon Nanostructures, 25(12), 716-725.
DOI:10.1080/1536383X.2017.1389905

Chigo-Anota, E., Salazar Villanueva, M., Valdez, S., & Castro, M. (2017). In silico studies of the magnetic octahedral B6 cluster—nitric oxide and [B6 –NO]–O2 interactions. Structural Chemistry, 28(6), 1757-1764.
DOI:10.1007/s11224-017-0953-8

Chigo-Anota, E., Cárdenas-Jirón, G., Salazar Villanueva, M., Bautista Hernández, A., & Castro, M. (2017). Covalent functionalization of octagraphene with magnetic octahedral B6 and non-planar C6 clusters. Physica E: Low-Dimensional Systems and Nanostructures, 94, 196-203.
DOI:10.1016/j.physe.2017.08.012

Anota, E. C., Hernández, A. B., Morales, A. E., & Castro, M. (2017). Design of the magnetic homonuclear bonds boron nitride nanosheets using DFT methods. Journal of Molecular Graphics and Modelling, 74, 135-142.
DOI:10.1016/j.jmgm.2017.03.019

Anota, E. C., Arriagada, D. C., Hernández, A. B., & Castro, M. (2017). In silico characterization of nitric oxide adsorption on a magnetic [B 24 N 36 fullerene/(TiO 2 ) 2 ] − nanocomposite. Applied Surface Science, 400, 283-292.
DOI:10.1016/j.apsusc.2016.12.153

Meza, B., Miranda, P., & Castro, M. (2017). Structural and electronic properties of hydrated VnH2O and Vn+H2O,n ≤ 13, systems. Journal of Physical Chemistry C, 121(8), 4635-4649.
DOI:10.1021/acs.jpcc.6b11652

Bernal Texca, F. G., Chigo-Anota, E., Tepech Carrillo, L., & Castro, M. (2017). A DFT study of the electronic and magnetic properties of C36Si24 fullerenes. Computational and Theoretical Chemistry, 1103, 1-10.
DOI:10.1016/j.comptc.2017.01.013

Cano Ordaz, J., Chigo Anota, E., Salazar Villanueva, M., & Castro, M. (2017). Possibility of a magnetic [BN fullerene:B6 cluster] nanocomposite as a vehicle for the delivery of dapsone. New Journal of Chemistry, 41(16), 8045-8052.
DOI:10.1039/c7nj01133d

Cortes Hernandez, H. F., & Castro, M. (2016). Effects of the charge on the structural, electronic and reactivity properties of 43 substituted N–Phenylmaleimides. A DFT study. Journal of Molecular Structure, 1125, 79-92.
DOI:10.1016/j.molstruc.2016.06.063

Flores, R., & Castro, M. (2016). Stability of one- and two-layers [TM(benzene)m]±1, m ≤ 3; TM = fe, co, and ni, complexes. Journal of Molecular Structure, 1125, 47-62.
DOI:10.1016/j.molstruc.2016.06.052

Francisco, H., Bertin, V., Soto, J. R., & Castro, M. (2016). Charge and geometrical effects on the catalytic N2O reduction by Rh6- and Rh6+ clusters. Journal of Physical Chemistry C, 120(41), 23648-23659.
DOI:10.1021/acs.jpcc.6b08172

Flores, R., Cortes, H. F., & Castro, M. (2016). Probing the stability of the M2(benzene)3 M = fe, co, and ni structures upon electron attachment (deletion) and solvated iron clusters by benzene molecules: Fe2(benzene)4. Journal of Molecular Structure, 1103, 295-310.
DOI:10.1016/j.molstruc.2015.09.026

Chigo-Anota, E., Acosta Alejandro, M., Bautista Hernández, A., Soancatl Torres, J. J., & Castro, M. (2016). Long range corrected-wPBE based analysis of the H2O adsorption on magnetic BC3 nanosheets. RSC Advances, 6(24), 20409-20421.
DOI:10.1039/c5ra27231a

Última actualización: 15 de febrero de 2021