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8 papers · 1 filter
Giant thermopower and figure of merit in single-molecule devices
C. M. Finch, V. M. García-Suárez, C. J. Lambert
We present a study of the thermopower and the dimensionless figure of merit in molecules sandwiched between gold electrodes. We show that for molecules with side groups, t…
Vacancy-induced magnetism in SnO: A density functional study
Gul Rahman, Víctor M. García-Suárez, Soon Cheol Hong
We study the magnetic and electronic properties of defects in SnO using pseudopotential and all electron methods. Our calculations show that bulk SnO is non-magnetic, b…
Carbon Nanotube Electron Windmills: A Novel Design for Nanomotors
S W D Bailey, I Amanatidis, C J Lambert
We propose a new drive mechanism for carbon nanotube (CNT) motors, based upon the torque generated by a flux of electrons passing through a chiral nanotube. The structure of intere…
Conformation dependence of molecular conductance: chemistry versus geometry
C. M. Finch, S. Sirichantaropass, S. W. Bailey +3
Recent experiments by Venkatamaran {\em et al.} [Nature (London) {\bf 442}, 904 (2006)] on a series of molecular wires with varying chemical compositions, revealed a linear depende…
Predictions for the formation of new atomic chains in Mechanically Controllable Break Junction experiments
Lucas Fernandez-Seivane, Victor M. Garcia-Suarez, Jaime Ferrer
We analyze the stability and magnetic properties of infinite zigzag atomic chains of a large number of late third, fourth and fifth-row transition metal atoms, as well as of the Gr…
Electronic Properties of Alkali- and Alkaline-Earth-Intercalated Silicon Nanowires
S. Sirichantaropass, V. M. García-Suárez, C. J. Lambert
We present a first-principles study of the electronic properties of silicon clathrate nanowires intercalated with various types of alkali or alkaline-earth atoms. We find that the…