ListarPublicaciones Científicas Nanociencias y Materiales por tema "Density functional theory"

Mostrando ítems 1-3 de 3

    • Compressibility, microcalorimetry, elastic properties and EELS of rhenium borides 

      Neun, Christopher; Petermüller, Benedikt; Bayarjargal, Lkhamsuren; Morgenroth, Wolfgang; Ávalos Borja, Miguel; Silva Pereyra, Héctor Gabriel; Spahr, Dominik; Schmuck, Felix; Milman, Victor; Huppertz, Hubert; Winkler, Bjoern (Elsevier, 2018)
      "Based on synchrotron X-ray diffraction on phase-pure samples, we revised the bulk moduli of the rhenium borides Re7B3 (B-0 (Re7B3) = 391(5) GPa) and orthorhombic Re3B (B-0 (orthorhombic Re3B) = 393(4) GPa) and determined ...

    • Formation and atomic structure of hierarchical boron nitride nanostructures 

      Silva Molina, Ramon Antonio; Muñoz Sandoval, Emilio; Gamez Corrales, Rogelio; Guirado López, Ricardo Alberto (2015)
      "We report a combined experimental and theoretical study of boron nitride (BN) nanostructures synthesized by ball milling methodology. The BN nanostructures were obtained using h-BN powder under low-vacuum conditions and ...

    • Structures and electronic properties of TinV (n = 1–16) clusters: first-principles calculations 

      Rodríguez y Domínguez Kessler, Peter Ludwing; Rodríguez Domínguez, Adán Rubén (American Chemical Society, 2016)
      "Structures and electronic properties of TinV (n = 1–16) clusters have been investigated using density functional theory with the generalized gradient approximatio. The calculations have shown that the TinV clusters favor ...