Structural and electronic properties of lithium endohedral doped carbon nanocapsules


Pekoz R., Erkoc S.

PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES, cilt.36, ss.211-216, 2007 (SCI İndekslerine Giren Dergi) identifier identifier

  • Cilt numarası: 36 Konu: 2
  • Basım Tarihi: 2007
  • Doi Numarası: 10.1016/j.physe.2006.10.022
  • Dergi Adı: PHYSICA E-LOW-DIMENSIONAL SYSTEMS & NANOSTRUCTURES
  • Sayfa Sayıları: ss.211-216

Özet

Endohedral lithium and lithium ion doped carbon nanocapsule (CNC) systems have been theoretically investigated by performing semi-empirical molecular orbital method at the level of PM3 (UHF and/or RHF) type quantum chemical treatment in order to explore the energetics and electronic structures. The geometries of the studied systems have been optimized and the molecular properties, energies, some selected molecular orbital eigenvalues and dipole moments of the studied capsules are reported. Molecular dynamics simulations have been also performed to study the structural properties and energetics of endohedral lithium and lithium ion doped CNCs. (c) 2006 Elsevier B.V. All rights reserved.