• Lambert, Colin John
• Garcia-Suarez, Victor M.
• Ferrer, Jaime

Abstract

<p>We study a new type of molecular wires, formed by metallocene molecules grown along the C-5 axis. Our simulations, which are based on density functional theory, linear combination of atomic orbitals and pseudopotentials, show that these wires exhibit desirable electronic properties that can be of great use in molecular electronics and spintronics devices. Fabrication of such noanoelectrical wires may also produce a high yield.</p>

Topics

• density
• theory
• simulation
• density functional theory
• wire