Published January 30, 2015 | Version v1
Journal article Metadata-only

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

Creators

  • 1. Volgograd State University, 100 University Ave., Volgograd 400062 (Russian Federation)

Description

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

Availability note (English)

Available from http://dx.doi.org/10.1088/1742-6596/586/1/012007

Additional details

Identifiers

DOI
10.1088/1742-6596/586/1/012007;

Publishing Information

Journal Title
Journal of Physics. Conference Series (Online)
Journal Volume
586
Journal Issue
1
Journal Page Range
[6 p.]
ISSN
1742-6596

Conference

Title
16. Russian Youth Conference on Physics of Semiconductors and Nanostructures, Opto- and Nanoelectronics
Dates
24-28 Nov 2014
Place
St Petersburg (Russian Federation)

INIS

Country of Publication
United Kingdom
Country of Input or Organization
International Atomic Energy Agency (IAEA)
INIS RN
47029130
Subject category
S71: CLASSICAL AND QUANTUM MECHANICS, GENERAL PHYSICS;
Resource subtype / Literary indicator
Conference
Descriptors DEI
ADSORPTION; ATOMS; BORON; COMPUTERIZED SIMULATION; DIAGRAMS; HYDROGEN; MOLECULAR CLUSTERS; POTENTIAL ENERGY; SHEETS; SURFACES
Descriptors DEC
ELEMENTS; ENERGY; INFORMATION; NONMETALS; SEMIMETALS; SIMULATION; SORPTION