title: Charge control in a model biphenyl molecular transistor.
abstract: We study charge control in a gated 4,4'-biphenyl diradical molecular transistor using ab initio density functional theory calculations. I-V curves and intrinsic gate capacitances were derived. We find charge control in this transistor to be strongly affected by polarization of the sigma-states of the molecule, leading to strong electrostatic coupling of the internal potentials to the source and drain electrodes, and relatively weak coupling to the gate. We suggest that this spatially dependent and anisotropic polarization is an essential element in the operation of molecular transistors.
authors.affiliation: IBM Thomas J. Watson Research Center, Yorktown Heights, New York 10598, USA. langn@us.ibm.com
authors.forename: Norton D
authors.initials: ND
authors.lastname: Lang
authors.forename: Paul M
authors.initials: PM
authors.lastname: Solomon
mesh_terms: D001713:Biphenyl Compounds / Q000737:chemistry*; D003198:Computer Simulation; D017076:Computer-Aided Design; D004553:Electric Conductivity; D004563:Electrochemistry / Q000295:instrumentation* / Q000379:methods; D004867:Equipment Design; D019544:Equipment Failure Analysis / Q000379:methods*; D008839:Microelectrodes; D008956:Models, Chemical; D036103:Nanotechnology / Q000295:instrumentation* / Q000379:methods; D055672:Static Electricity
chemical_list: D001713:Biphenyl Compounds; C010574:biphenyl