First-Principles Electronic-Structure Study of Graphene Decorated with 4<i>d</i>-Transition Atoms
Adsorption configurations, electronic structures and net spins of graphene adsorbing 4<i>d</i> transition atoms are calculated by first-principles calculations to explore the magnetic modification of decorating metal atoms on graphene. Y, Zr and Nb atoms can be adsorbed on graphene sheet...
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| Format: | Article |
| Language: | English |
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MDPI AG
2020-12-01
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| Series: | Crystals |
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| Online Access: | https://www.mdpi.com/2073-4352/11/1/29 |
| _version_ | 1797543111932510208 |
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| author | Ran Hu Wei-Chao Zhang Wei-Feng Sun |
| author_facet | Ran Hu Wei-Chao Zhang Wei-Feng Sun |
| author_sort | Ran Hu |
| collection | DOAJ |
| description | Adsorption configurations, electronic structures and net spins of graphene adsorbing 4<i>d</i> transition atoms are calculated by first-principles calculations to explore the magnetic modification of decorating metal atoms on graphene. Y, Zr and Nb atoms can be adsorbed on graphene sheet via ionic bonds with an evident charge transfer, while Mo, Tc, Ru and Rh atoms form covalent-like bonding with graphene carbon atoms due to orbital hybridization, as indicated by Mulliken atomic charges and electron density differences. The 4<i>d</i>-transition atoms can be adsorbed on a carbon-ring center and atomic-bridge with a high binding energy as the typical chemisorption, which leads to specific modifications in electronic-band character and magnetic properties by introducing electron-states near Fermi-level. By adsorbing 4<i>d</i>-transition atoms, the electronic structure of graphene will alter from a semi-metal to a metal character, and engender net spin magnetism from the spin-polarization in 5<i>s</i> and 4<i>d</i> orbitals of adsorption atoms. This paper provides a significant theoretical basis for further experimental explorations of the atom-decorated graphene in nanoelectronics. |
| first_indexed | 2024-03-10T13:40:05Z |
| format | Article |
| id | doaj.art-d04d887e9b614d469798d2efc3aa0607 |
| institution | Directory Open Access Journal |
| issn | 2073-4352 |
| language | English |
| last_indexed | 2024-03-10T13:40:05Z |
| publishDate | 2020-12-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | Crystals |
| spelling | doaj.art-d04d887e9b614d469798d2efc3aa06072023-11-21T03:08:01ZengMDPI AGCrystals2073-43522020-12-011112910.3390/cryst11010029First-Principles Electronic-Structure Study of Graphene Decorated with 4<i>d</i>-Transition AtomsRan Hu0Wei-Chao Zhang1Wei-Feng Sun2Shenzhen Power Supply Bureau Co., Ltd., China Southern Power Grid, Shenzhen 518000, ChinaKey Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaKey Laboratory of Engineering Dielectrics and Its Application, Ministry of Education, School of Electrical and Electronic Engineering, Harbin University of Science and Technology, Harbin 150080, ChinaAdsorption configurations, electronic structures and net spins of graphene adsorbing 4<i>d</i> transition atoms are calculated by first-principles calculations to explore the magnetic modification of decorating metal atoms on graphene. Y, Zr and Nb atoms can be adsorbed on graphene sheet via ionic bonds with an evident charge transfer, while Mo, Tc, Ru and Rh atoms form covalent-like bonding with graphene carbon atoms due to orbital hybridization, as indicated by Mulliken atomic charges and electron density differences. The 4<i>d</i>-transition atoms can be adsorbed on a carbon-ring center and atomic-bridge with a high binding energy as the typical chemisorption, which leads to specific modifications in electronic-band character and magnetic properties by introducing electron-states near Fermi-level. By adsorbing 4<i>d</i>-transition atoms, the electronic structure of graphene will alter from a semi-metal to a metal character, and engender net spin magnetism from the spin-polarization in 5<i>s</i> and 4<i>d</i> orbitals of adsorption atoms. This paper provides a significant theoretical basis for further experimental explorations of the atom-decorated graphene in nanoelectronics.https://www.mdpi.com/2073-4352/11/1/29graphenetransition metaladsorption configurationfirst-principles calculation |
| spellingShingle | Ran Hu Wei-Chao Zhang Wei-Feng Sun First-Principles Electronic-Structure Study of Graphene Decorated with 4<i>d</i>-Transition Atoms Crystals graphene transition metal adsorption configuration first-principles calculation |
| title | First-Principles Electronic-Structure Study of Graphene Decorated with 4<i>d</i>-Transition Atoms |
| title_full | First-Principles Electronic-Structure Study of Graphene Decorated with 4<i>d</i>-Transition Atoms |
| title_fullStr | First-Principles Electronic-Structure Study of Graphene Decorated with 4<i>d</i>-Transition Atoms |
| title_full_unstemmed | First-Principles Electronic-Structure Study of Graphene Decorated with 4<i>d</i>-Transition Atoms |
| title_short | First-Principles Electronic-Structure Study of Graphene Decorated with 4<i>d</i>-Transition Atoms |
| title_sort | first principles electronic structure study of graphene decorated with 4 i d i transition atoms |
| topic | graphene transition metal adsorption configuration first-principles calculation |
| url | https://www.mdpi.com/2073-4352/11/1/29 |
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