O.E. Glukhova, D.S. Shmygin
Because of the unique properties of nanoscale structures, which can help to solve many problems of modern electronics, interest in nanotechnology and nanoobjects has rapidly grown recently.
The aim of this work is a theoretical investigation of infinite graphene structure electronic properties. The aforementioned structure has additional hydrogen atoms. The electronic properties are studied using the Yang Wang quantum-chemical method. As it was mentioned above, the test subject is an infinite extensional graphene structure based on a layer with length 22.14 Å and width 11.36 Å. In order to reduce the edge effects, the hydrogen atoms were attached to the carbon atoms. The bond length between the hydrogen and edge carbon atoms was 1.1 Å. The hydrogen atoms were also added at the centre of the structure. Their number varied between 0 (i.e. no hydrogen atoms in the middle) to 5. Then the obtained structure was optimized (i.e. its configuration with the minimal energy was found) and cropped in order to find the minimal base of the infinite structure. Then the model of the infinite structure was obtained using the translation vector.
In the work were also found the ionization potential and energy gap of the infinite structure spectrum . It was established that their values varied from 0,04 to 0,12 eV for ionization potential and 0,01-0,07 eV for the energy gap.
Mr. Dmitriy Shmygin
Sararov State University
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