M. Salazar Villanueva

Publications (3)7.11 Total impact

• Article: Electronic properties of boron nitride oxide nanoclusters.

  E Chigo-Anota, M Salazar-Villanueva, H Hernández-Cocoletzi
  [show abstract] [hide abstract]
  ABSTRACT: Using first principles calculations, we investigate the electronic properties of a new boron nitride based system, the graphene-like boron nitride oxide. We use the Density Functional Theory as implemented in the DMOL3 code, employing the LDA (PWC) and GGA (PBE) for the exchange-correlation term. The atomic sheets are modeled through the (N27B27H17 + (OH)3 + COOH + O) cluster, considering two cases, the OH and carboxylic groups bonded to the nitrogen atom and then bounded to boron atom. Both systems are structurally stable and the gap between the HOMO and LUMO are 1.24 y 2.36 eV, respectively, smaller than the boron nitride sheet (4.84 eV). Moreover, when the carboxylic group is bonded to the nitrogen atom, the system presents high polarity, compared with graphene oxide and with the another configuration.
  Journal of Nanoscience and Nanotechnology 06/2011; 11(6):5515-8. · 1.56 Impact Factor
• Source

  Available from: A.H. Romero

  Article: Ideal strength on clusters from first principles: the Ti(13) case.

  M Salazar Villanueva, A H Romero, A Bautista Hernández
  [show abstract] [hide abstract]
  ABSTRACT: The mechanical behavior of a Ti(13) cluster, based on total energy mechanical quantum calculations is studied. The cluster geometry has been optimized and good agreement with previous reports has been found. Axial strain is applied along one of the principal axes and the changes on the energetic and vibrational properties of the system are followed. To characterize the cluster stability as a function of strain, vibrational frequencies and total energy have been calculated, to obtain the cluster maximum load tolerance for compression (C) and tensile (T). If the maximum load is defined through a vibrational instability, it happens to be two and half, and three times larger than when the maximum total energy is considered (C and T respectively). As a result of the induced strain along of the C(5) symmetry element, the cluster changes its point group symmetry from I(h) to D(5d), with an energy difference of 1.17 eV (for compression) and 0.33 eV (for tension) with respect to the ground state geometry. The electronic changes are also characterized, as function of the strain, by following the modifications of the highest occupied molecular orbital (HOMO), the lowest unoccupied molecular orbital (LUMO) and changes on the total atomic population.
  Nanotechnology 11/2009; 20(46):465709. · 3.98 Impact Factor
• Article: Stability and physicochemical principles for icosahedral Ti12X (X = Li to Xe) clusters: a DFT study.

  M Salazar-Villanueva, P H Hernandez Tejeda, J F Rivas-Silva, J A Ascencio
  [show abstract] [hide abstract]
  ABSTRACT: Results about stability, electronic structure and characteristic electronic properties are reported for cluster structures based on icosahedra structure with a composition of Ti12X (X = Li to Xe) within the generalized gradient approximation of the density functional theory. It is demonstrated that several elements allow an improvement on the stability of Ti13 by a doping process where the central atoms is substituted. C, Si, P, Co, Ge, Ru and Te lead to the largest gain in energy, while the HOMO-LUMO maximum gap distinguishes to just C, Si, P and Te as the most probable to be found in experimental samples. The analysis included physicochemical study of the most stable clusters to predict chemical affinity and new properties. Results reported here are in agreement with partial studies of Ti12X but because of the considered elements, a new scope is open of possible application mainly in the fields as sensors, catalysis and medicine, where the chemical selectivity is an important parameter.
  Journal of Nanoscience and Nanotechnology 06/2008; 8(5):2475-8. · 1.56 Impact Factor