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Density functional calculations of planar DNA base-pairs
Maider Machado, Pablo Ordejon, Emilio Artacho +2
We present a systematic Density Functional Theory (DFT) study of geometries and energies of the nucleic acid DNA bases (guanine, adenine, cytosine and thymine) and 30 different DNA…
Energetics of the oxidation and opening of a carbon nanotube
Mario S. C. Mazzoni, Helio Chacham, Pablo Ordejon +3
We apply first principles calculations to study the opening of single-wall carbon nanotubes (SWNT's) by oxidation. We show that an oxygen rim can stabilize the edge of the open tub…
Stiff monatomic gold wires with a spinning zigzag geometry
Daniel Sanchez-Portal, Emilio Artacho, Javier Junquera +3
Using first principles density functional calculations, gold monatomic wires are found to exhibit a zigzag shape which remains under tension, becoming linear just before breaking.…
Linear-scaling ab-initio calculations for large and complex systems
Emilio Artacho, Daniel Sanchez-Portal, Pablo Ordejon +2
A brief review of the SIESTA project is presented in the context of linear-scaling density-functional methods for electronic-structure calculations and molecular-dynamics simulatio…