Browsing by Subject "DFT"

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Electronic structure calculations of spin-coupled iron-sulfur clusters

Benediktsson, Barði (University of Iceland, School of Engineering and Natural Sciences, Faculty of Physical Sciences, 2022-06-22)

Iron-sulfur clusters are integral to the biochemistry of living organisms and a lot of effort has been devoted to research their structure and function. However, describing these polynuclear iron-sulfur clusters with computa tional chemistry poses a ...
Properties of BC6N monolayer derived by first-principle computation : Influences of interactions between dopant atoms on thermoelectric and optical properties

Abdullah, Nzar Rauf; Abdullah, Botan Jawdat; Tang, Chi-Shung; Guðmundsson, Viðar (2021-11-15)

The properties of graphene-like BC6N semiconductor are studied using density functional theory taking into account the attractive interaction between B and N atoms. In the presence of a strong attractive interaction between B and N dopant atoms, the ...
Study of BC14N-bilayer graphene : Effects of atomic spacing and interatomic interaction between B and N atoms

Abdullah, Nzar Rauf; Rashid, Hunar Omar; Guðmundsson, Viðar (2021-08)

We study the effects of an attractive interaction between the boron (B) and the nitrogen (N) atoms doped in a bilayer graphene (BLG), BC14N, on the electronic, the thermal and the optical properties for two different types of a doping process: First, ...

Now showing items 1-3 of 3

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