Sergey I. Simak

Publications (2)7.37 Total impact

• Article: Electron-deficient and polycenter bonds in the high-pressure γ-B28 phase of boron.

  Swastik Mondal, Sander van Smaalen, Andreas Schönleber, Yaroslav Filinchuk, Dmitry Chernyshov, Sergey I Simak, Arkady S Mikhaylushkin, Igor A Abrikosov, Evgeniya Zarechnaya, Leonid Dubrovinsky, Natalia Dubrovinskaia
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  ABSTRACT: The peculiar bonding situation in γ boron is characterized on the basis of an experimental electron-density distribution which is obtained by multipole refinement against low-temperature single-crystal x-ray diffraction data. A topological analysis of the electron-density distribution reveals one-electron-two-center bonds connecting neighboring icosahedral B(12) clusters. A unique polar-covalent two-electron-three-center bond between a pair of atoms of an icosahedral cluster and one atom of the interstitial B(12) dumbbell explains the observed charge separation in this high-pressure high-temperature polymorph of boron.
  Physical Review Letters 01/2011; 106(21):215502. · 7.37 Impact Factor
• Source

  Available from: Dmitry Chernyshov

  Article: Electron-Deficient and Polycenter Bonds in the High-Pressure gamma-B(28) Phase of Boron

  Swastik Mondal, Sander van Smaalen, Andreas Schoenleber, Yaroslav Filinchuk, Dmitry Chernyshov, Sergey I. Simak, Arkady S. Mikhaylushkin, Igor A. Abrikosov, Evgeniya Zarechnaya, Leonid Dubrovinsky, Natalia Dubrovinskaia
  [show abstract] [hide abstract]
  ABSTRACT: The peculiar bonding situation in gamma boron is characterized on the basis of an experimental electron-density distribution which is obtained by multipole refinement against low-temperature single-crystal x-ray diffraction data. A topological analysis of the electron-density distribution reveals one-electron-two-center bonds connecting neighboring icosahedral B(12) clusters. A unique polar-covalent two-electron-three-center bond between a pair of atoms of an icosahedral cluster and one atom of the interstitial B(2) dumbbell explains the observed charge separation in this high-pressure high-temperature polymorph of boron.
  Phys Rev Lett. 01/2011; 106(21).