Side-chain effects in molecular electronic devices.

We discuss the effect of an abundant structural element of molecules on the transmission probabilities of molecular electronic devices. We show that an attachment of side chains to a molecular conductor may lead to zero transmission probabilities. The gaps in the transmission-probability appear approximately at the eigenvalues of the isolated side chains, provided that the corresponding eigenstates are not localized away from the molecular conductor. Simple Hückel-type calculations serve to illustrate the described effect. Furthermore, we show that complex transmission-probability curves, obtained with Kohn-Sham density-functional theory, also exhibit the described side-chain effect.

[1]  Min Zhuang,et al.  Mechanism of a molecular electronic photoswitch , 2005 .

[2]  Noel S. Hush,et al.  Formalism, analytical model, and a priori Green's-function-based calculations of the current-voltage characteristics of molecular wires , 2000 .

[3]  K. Burke,et al.  COUPLING-CONSTANT DEPENDENCE OF ATOMIZATION ENERGIES , 1997 .

[4]  C. Joachim,et al.  Electronic interference produced by a benzene embedded in a polyacetylene chain , 1988 .

[5]  D. Neuhauser,et al.  Quantum interference in polycyclic hydrocarbon molecular wires , 2004 .

[6]  D. Neuhauser,et al.  A Hückel study of the effect of a molecular resonance cavity on the quantum conductance of an alkene wire , 2004 .

[7]  Walter C. Ermler,et al.  Ab initio relativistic effective potentials with spin–orbit operators. IV. Cs through Rn , 1985 .

[8]  P. Ordejón,et al.  Density-functional method for nonequilibrium electron transport , 2001, cond-mat/0110650.

[9]  Min Zhuang,et al.  Current transport through molecular electronic devices , 2003 .

[10]  G. Scuseria,et al.  Assessment of the Perdew–Burke–Ernzerhof exchange-correlation functional , 1999 .

[11]  S. Datta,et al.  Charge transfer and “band lineup” in molecular electronic devices: A chemical and numerical interpretation , 2001 .

[12]  A. Nitzan,et al.  Electron transmission through molecules and molecular interfaces. , 2001, Annual review of physical chemistry.

[13]  Supriyo Datta,et al.  Unified description of molecular conduction: From molecules to metallic wires , 2001 .

[14]  K. Burke,et al.  Rationale for mixing exact exchange with density functional approximations , 1996 .

[15]  Approximate density functionals applied to molecular quantum dots. , 2005, The Journal of chemical physics.

[16]  M. Ratner,et al.  Electron Transport in Molecular Wire Junctions , 2003, Science.

[17]  D. Neuhauser.  Anti-coherence based molecular electronics: XOR-gate response , 2002 .

[18]  R. Landauer.  Electrical resistance of disordered one-dimensional lattices , 1970 .

[19]  Meir,et al.  Landauer formula for the current through an interacting electron region. , 1992, Physical review letters.

[20]  A. Aviram.  Molecular Electronics Science and Technology , 1989 .

[21]  Min Zhuang,et al.  A Density Functional Method for the Calculation of the Zero-Voltage Conductance of Molecular Electronic Devices , 2005 .

[22]  Jian Wang,et al.  Ab initio modeling of quantum transport properties of molecular electronic devices , 2001 .

[23]  Karl Hess,et al.  On the possibility of transistor action based on quantum interference phenomena , 1989 .