Questions tagged [formation-energy]

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Calculation of formation energy of a nanotube using DFT

Suppose that we have a bulk structure of a two-dimensional (2D) material,.e.g graphite, and we want to construct a single-wall carbon nanotube tube starting from this bulk structure. If we already ...
Jaafar Mehrez's user avatar
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How much should you shift fragment energies to create an energy level diagram?

I am creating an energy level diagram for the orbitals of [XeF₅] - molecule produced by two fragments: [Xe] 4+ and [F₅] 5-. There is a very large energy difference between the two fragments, so I ...
Kevin Freddo's user avatar
2 votes
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Segregation Energy calculation

I am trying to calculate the segregation energy of an element in a slab. The literature I have consulted all says I should calculate the formation energy of the impurity element in the bulk and ...
Nana Kofi Boakye's user avatar
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Calculate the formation energy of a cannister

I have calculated the energies of a substance in a cylindrical canister using DFT, with an oxygen vacancy, with an oxygen interstitial and purely stoichiometric. I am struggling to figure out how to ...
user7671's user avatar