The adsorption of a hydrogen atom on the two types of boron sheets surface

16th Russian Youth Conference on Physics of Semiconductors and Nanostructures, Opto- and Nanoelectronics

Boroznina, E.V.^1 ; Borkhoeva, N.N.^1 ; Boroznin, S.V.^1

Volgograd State University, 100 University Ave., Volgograd

400062, Russia^1

关键词: Active atoms;    Adsorption energies;    Hydrogen atoms;    Molecular clusters;    Quantum chemical;    Sorption capacities;    Step-by-step approach;    Surface pattern;   

Others  :  https://iopscience.iop.org/article/10.1088/1742-6596/586/1/012007/pdf
DOI  :  10.1088/1742-6596/586/1/012007

来源: IOP

【 摘 要 】

The possible connection between the atom of hydrogen and the surface of twodimensional boron sheets have been investigated. The calculations were carried out within the model of molecular cluster with the use of quantum chemical MNDO scheme. Two types of BS were studied: triangular BS (TBS) and α-sheet of boron atoms (αBS). The hydrogen atoms attacking BS have been simulated by a step-by-step approach for all atom locations. The surface patterns of potential energy for these processes were built. The analysis of curves showed that the active atom of hydrogen is adsorbed on the surface of BS. The adsorption distances (Rad) and the adsorption energy (Ead) were calculated. We have proved that αBS has a greater sorption capacity than hydrogen TBS.