Publications [#245109] of Harold U. Baranger

Papers Published

1. Liu, R; Ke, S-H; Yang, W; Baranger, HU, Organometallic molecular rectification., The Journal of chemical physics, vol. 124 no. 2 (January, 2006), pp. 024718, ISSN 0021-9606 [16422637], [doi]
   (last updated on 2026/01/16)

   Abstract:
   We study the rectification of current through a single molecule with an intrinsic spatial asymmetry. The molecule contains a cobaltocene moiety in order to take advantage of its relatively localized and high-energy d states. A rectifier with large voltage range, high current, and low threshold can be realized. The evolution of molecular orbitals under both forward and reverse biases is captured in a self-consistent nonequilibrium Green function plus density functional theory description. Our calculations demonstrate the plausibility of making excellent molecular diodes by using metallocenes, pointing to a fruitful class of molecules.