145 citations · 488 across the 17 of their papers we have counts for
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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…
Control of electron transport through Fano resonances in molecular wires
Theodoros Papadopoulos, Iain Grace, Colin Lambert
Using a first principles approach, we study the electron transport properties of two molecules of length 2.5nm which are the building blocks for a new class of molecular wires cont…
Tuning the electrical conductivity of nanotube-encapsulated metallocene wires
V. M. Garcia-Suarez, J. Ferrer, C. J. Lambert
We analyze a new family of carbon nanotube-based molecular wires, formed by encapsulating metallocene molecules inside the nanotubes. Our simulations, that are based on a combinati…
Conductance oscillations in zigzag platinum chains
V. M. Garcia-Suarez, A. R. Rocha, S. W. Bailey +3
Using first principles simulations we perform a detailed study of the structural, electronic and transport properties of monoatomic platinum chains, sandwiched between platinum ele…
Single channel conductance of H molecules attached to platinum or palladium electrodes
V. M. Garcia-Suarez, A. R. Rocha, S. W. Bailey +3
We report a detailed theoretical study of the bonding and conduction properties of an hydrogen molecule joining either platinum or palladium electrodes. We show that an atomic arra…
First principles simulations of the magnetic and structural properties of Iron
V. M. Garcia-Suarez, C. M. Newman, C. J. Lambert +2
We have implemented non-collinear GGA and a generalized Bloch's theorem to simulate unconmensurate spiral arrangements of spins in a Density Functional Theory code based on localiz…