Ab initio methods Theoretical quantum chemistry techniques that solve the Schrodinger equation for the electrons of a molecular system. They are very accurate since they do not enforce any parameters to the system but on the other hand they are computationally very heavy. Atomic cluster A collection of atoms that form a unique system stabilized by interatomic forces. Carbon nanotubes Rolls of graphitic sheets that come in a variety of forms and shapes. They can be zigzag, armchair, or chiral because of the different ways that the graphitic sheet can be rolled. They are valuable for nanoelectronics and as storage devices.

Chemisorption An adsorption in which the adsorbed system is stabilized by strong chemical bonds. Monte Carlo method A statistical mechanics empirical method for obtaining optimal conformations of molecular systems. The trial movements of the atoms are performed randomly and for this reason the method took its name from the famous casino.

Physisorption An adsorption in which the adsorbed system is stabilized by weak interactions.

Single walled carbon nanotube A carbon nanotube that consists of only one graphitic sheet. If the tube has more than one cylindrical shell it is called a multi walled nanotube.

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