The interaction of halogen atoms and molecules with borophene

Simple item page
buir.contributor.authorDurgun, Engin
dc.citation.epage28969en_US
dc.citation.issueNumber42en_US
dc.citation.spage28963en_US
dc.citation.volumeNumber19en_US
dc.contributor.authorKhanifaev, J.en_US
dc.contributor.authorPeköz, R.en_US
dc.contributor.authorKonuk, M.en_US
dc.contributor.authorDurgun, Enginen_US
dc.date.accessioned2018-04-12T11:07:03Z
dc.date.available2018-04-12T11:07:03Z
dc.date.issued2017-11en_US
dc.departmentInstitute of Materials Science and Nanotechnology (UNAM)en_US
dc.description.abstractThe realization of buckled monolayer sheets of boron (i.e., borophene) and its other polymorphs has attracted significant interest in the field of two-dimensional systems. Motivated by borophene's tendency to donate electrons, we analyzed the interaction of single halogen atoms (F, Cl, Br, I) with borophene. The possible adsorption sites are tested and the top of the boron atom is found as the ground state configuration. The nature of bonding and strong chemical interaction is revealed by using projected density of states and charge difference analysis. The migration of single halogen atoms on the surface of borophene is analyzed and high diffusion barriers that decrease with atomic size are obtained. The metallicity of borophene is preserved upon adsorption but anisotropy in electrical conductivity is altered. The variation of adsorption and formation energy, interatomic distance, charge transfer, diffusion barriers, and bonding character with the type of halogen atom are explored and trends are revealed. Lastly, the adsorption of halogen molecules (F2, Cl2, Br2, I2), including the possibility of dissociation, is studied. The obtained results are not only substantial for fundamental understanding of halogenated derivatives of borophene, but also are useful for near future technological applications.en_US
dc.description.provenanceMade available in DSpace on 2018-04-12T11:07:03Z (GMT). No. of bitstreams: 1 bilkent-research-paper.pdf: 179475 bytes, checksum: ea0bedeb05ac9ccfb983c327e155f0c2 (MD5) Previous issue date: 2017en
dc.identifier.doi10.1039/c7cp05793hen_US
dc.identifier.issn1463-9076
dc.identifier.urihttp://hdl.handle.net/11693/37243
dc.language.isoEnglishen_US
dc.publisherRoyal Society of Chemistryen_US
dc.relation.isversionofhttps://doi.org/10.1039/c7cp05793hen_US
dc.source.titlePhysical Chemistry Chemical Physicsen_US
dc.titleThe interaction of halogen atoms and molecules with boropheneen_US
dc.typeArticleen_US

Files

Original bundle
Now showing 1 - 1 of 1
Thumbnail Image
Name:
The interaction of halogen atoms and molecules with borophene.pdf
Size:
4.66 MB
Format:
Adobe Portable Document Format
Description:
Full printable version
Download

Collections

Scholarly Publications - UNAM