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Quantum molecular study on doping effect in titanium and vanadium clusters: their application to remove some chemical species

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Abstract

The structural, electronic and magnetic properties of Ti13, Ti12C, V13 and V12C clusters with octahedral (Oh), decahedral (D5h) and icosahedral (Ih) geometries have been analyzed by means of DFT calculations as well as the adsorption of some chemical species has been performed (12CO and 12NO) onto Ti13 (Ih) and Ti12C (Ih) clusters. The geometry energetically preferred is the icosahedron in both cases: pristine and carbide (doped with one carbon atom), for titanium and vanadium elements. The doping effect generates a transition on electronic behavior from semiconductor to metallic with respect to pristine systems for titanium clusters, whereas the vanadium clusters exhibit opposite behavior from metallic to semiconductor. The multiplicities (M = 2s + 1) remain without changes from pristine to carbide systems (excepting for octahedron), however for vanadium clusters, there is a transition M = 2 → 1 due to substitution of central atom of these systems with respect to pristine cases. The chemisorption of nitrogen monoxide onto the Ti13 (Ih) and Ti12C (Ih) clusters is around of two times stronger than carbon monoxide due to the high electronic charge transference from the titanium atoms of cluster surface toward the nitrogen atoms of NO molecules.

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Acknowledgements

MSV and ABH thank VIEP-BUAP and PROMEP Mexico for supporting this study. We also acknowledge the computational resources provided by CNS-Ipicyt, Mexico. The authors gratefully acknowledge the computational resources, technical expertise, and support provided by the Laboratorio Nacional de Supercómputo del Sureste de México and the CONACYT network of national laboratories.

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Authors and Affiliations

  1. Facultad de Ingeniería, Universidad Autónoma de Puebla, Apartado Postal J-39, CP 72570, Puebla, México

    A. Bautista Hernandez & M. Salazar Villanueva

  2. Universidad Tecnológica Metropolitana-Programa Institucional de Fomento a la Investigación, Desarrollo e Innovación, San Joaquín, Chile

    Diego Cortés-Arriagada

  3. Facultad de Ingeniería Química, Benemérita Universidad Autónoma de Puebla, Ciudad Universitaria, Puebla, México

    H. Camacho García & E. Chigo Anota

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  1. A. Bautista Hernandez
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  2. Diego Cortés-Arriagada
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  3. H. Camacho García
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  4. E. Chigo Anota
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  5. M. Salazar Villanueva
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Correspondence to M. Salazar Villanueva.

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Hernandez, A.B., Cortés-Arriagada, D., García, H.C. et al. Quantum molecular study on doping effect in titanium and vanadium clusters: their application to remove some chemical species. Appl Nanosci 10, 37–49 (2020). https://doi.org/10.1007/s13204-019-01072-8

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