Virtual NanoLab

Table of Contents

• Preface
• Introduction
• The VNL Toolbar
• The Nanoscope
• Using the Molecular Builder
  • Methane, silane, carbon tetrachloride, and 2,2-dimethyl propane with automatic adjustments
  • Methane without automatic adjustments
  • Eclipsed ethane
  • Building ethanol using Join and the Molecule Cupboard
  • Acetaldehyde from ethanol by changing oxygen atom properties
  • Naphthalene by fusing of two benzene molecules
  • p-benzene-dithiol from benzene and H₂S
• The NanoLanguage Scripter
  • Using the NanoLanguage Scripter
  • Using the Method Editor tool with the NanoLanguage Scripter
  • Optimizing the lattice parameter of a bulk system
  • Current versus geometrical changes of a molecule
• Molecular systems
• Periodic systems
  • One-dimensional linear chain
• Two-probe systems
  • Linear chain – the electrodes
  • Linear chain – the central region
  • Molecule between metal surfaces
• Carbon nanotubes
  • Creating a nanotube two-probe system
• The Magnetic Tunnel Junction Builder
• Going further with Virtual NanoLab
• Index