5 papers · ranked by Valyu relevance
Samir F. Matar, Vladimir L. Solozhenko
Based on superdense C6 with quartz (qtz) topology, new ultrahigh-density hexagonal binary phases, qtz BN and qtz SiC, have been identified from full geometry structure relaxations and ground state energies using calculations based on the quantum density functional theory (DFT) with gradient GGA exchange-correlation XC…
Samir F. Matar, Vladimir L. Solozhenko
In the framework of a crystallochemical approach, new hexagonal (P63/mc) sp3-bonded BN polytypes (4H, 6H and 8H) and ternary BC2N were proposed by rationalized substitutions of C for B and N in hexagonal carbon allotrope C8 (4C carbon) with cfc topology, and density functional theory calculations of their ground states…
Samir F. Matar, Vladimir L. Solozhenko
Hexagonal carbon allotropes C6, C9 and C12 with qtz, sta and lon topologies, respectively, were predicted on the basis of crystal chemistry and first principles (DFT) calculations. The new allotropes are mechanically (elastic properties) and dynamically (phonons) stable phases and are characterized by ultra-high…
Martí Garçon, Andreas Phanopolous, George Sackman, Chris Richardson + 4 more
New heterometallic hydride complexes that involve the addition of {Mg–H} and {Zn–H} bonds to group 10 transition metals (Pd, Pt) are reported. The side-on coordination of a single {Mg–H} to Pd forms a well-defined σ-complex. In contrast, addition of three {Mg–H} or {Zn–H} bonds to Pd or Pt results in the formation of…
Vladimir L. Solozhenko, Samir F. Matar
The superdense hexagonal phosphides BP and AlP, whose structures are formed by distorted tetrahedra and characterized by quartz-derived (qtz) topology, were predicted from crystal chemistry and first principles as potential high-pressure phases. From full geometry structure relaxations and ground state energies…