A comparative study of density functional and density functional tight binding calculations of defects in graphene
The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained usin...
| Main Authors: | , , , , , |
|---|---|
| Format: | Journal Article |
| Published: |
Wiley-Blackwell
2012
|
| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/18106 |
| _version_ | 1848749649319428096 |
|---|---|
| author | Zobelli, A. Ivanovskaya, V. Wagner, P. Suarez-Martinez, Irene Yaya, A. Ewels, C. |
| author_facet | Zobelli, A. Ivanovskaya, V. Wagner, P. Suarez-Martinez, Irene Yaya, A. Ewels, C. |
| author_sort | Zobelli, A. |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone–Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone–Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. |
| first_indexed | 2025-11-14T07:24:17Z |
| format | Journal Article |
| id | curtin-20.500.11937-18106 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T07:24:17Z |
| publishDate | 2012 |
| publisher | Wiley-Blackwell |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-181062018-03-29T09:06:20Z A comparative study of density functional and density functional tight binding calculations of defects in graphene Zobelli, A. Ivanovskaya, V. Wagner, P. Suarez-Martinez, Irene Yaya, A. Ewels, C. DFTB irradiation graphene edges defects The density functional tight binding approach (DFTB) is well adapted for the study of point and line defects in graphene based systems. After briefly reviewing the use of DFTB in this area, we present a comparative study of defect structures, energies, and dynamics between DFTB results obtained using the dftb+ code, and density functional results using the localized Gaussian orbital code, AIMPRO. DFTB accurately reproduces structures and energies for a range of point defect structures such as vacancies and Stone–Wales defects in graphene, as well as various unfunctionalized and hydroxylated graphene sheet edges. Migration barriers for the vacancy and Stone–Wales defect formation barriers are accurately reproduced using a nudged elastic band approach. Finally we explore the potential for dynamic defect simulations using DFTB, taking as an example electron irradiation damage in graphene. 2012 Journal Article http://hdl.handle.net/20.500.11937/18106 10.1002/pssb.201100630 Wiley-Blackwell restricted |
| spellingShingle | DFTB irradiation graphene edges defects Zobelli, A. Ivanovskaya, V. Wagner, P. Suarez-Martinez, Irene Yaya, A. Ewels, C. A comparative study of density functional and density functional tight binding calculations of defects in graphene |
| title | A comparative study of density functional and density functional tight binding calculations of defects in graphene |
| title_full | A comparative study of density functional and density functional tight binding calculations of defects in graphene |
| title_fullStr | A comparative study of density functional and density functional tight binding calculations of defects in graphene |
| title_full_unstemmed | A comparative study of density functional and density functional tight binding calculations of defects in graphene |
| title_short | A comparative study of density functional and density functional tight binding calculations of defects in graphene |
| title_sort | comparative study of density functional and density functional tight binding calculations of defects in graphene |
| topic | DFTB irradiation graphene edges defects |
| url | http://hdl.handle.net/20.500.11937/18106 |