Abstract
Here we report a quantum mechanical molecular dynamics (QM/MD) study of a fusion process of an open-ended carbon nanotube on a graphene hole, which results in the formation of a so-called pillared graphene structure - a three-dimensional nanomaterial consisting entirely of sp2-carbons. The self-consistent-charge density-functional tight-binding potential was adopted in this study. Two different sizes of graphene holes with 12 or 24 central carbon atoms removed from a graphene flake, and a (6,6) carbon nanotube with a compatible diameter were adopted. Formations of 6-7-6/5-8-5 defect structures were found on the fusion border between tube and graphene hole. The 6-7-6 structure was found to bear less curvature-induced strain energy and therefore to be more stable and much easier to form than the 5-8-5 structure.
| Original language | English |
|---|---|
| Pages (from-to) | 1269-1276 |
| Number of pages | 8 |
| Journal | Molecular Simulation |
| Volume | 43 |
| Issue number | 13-16 |
| DOIs | |
| State | Published - 2017 |
Funding
QHJ acknowledges support from National Natural Science Foundation of China. SI acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. This work was supported in part by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST). QHJ also thanks the computing resources from High Performance Computing Center of Jilin University. The contribution to this work by GE was supported by the U.S. Department of Energy (DOE), Office of Science (OS), Basic Energy Sciences (BES), Materials Sciences and Engineering Division. This work was supported by National Natural Science Foundation of China [grant number 21522401]; [grant number 21374043]. QHJ acknowledges support from National Natural Science Foundation of China. SI acknowledges support by the Program for Improvement of Research Environment for Young Researchers from Special Coordination Funds for Promoting Science and Technology (SCF) commissioned by the Ministry of Education, Culture, Sports, Science and Technology (MEXT) of Japan. This work was supported in part by a CREST (Core Research for Evolutional Science and Technology) grant in the Area of High Performance Computing for Multiscale and Multiphysics Phenomena from the Japan Science and Technology Agency (JST). QHJ also thanks the computing resources from High Performance Computing Center of Jilin University. The contribution to this work by GE was supported by the U.S. Department of Energy (DOE), Office of Science (OS), Basic Energy Sciences (BES), Materials Sciences and Engineering Division. This work was supported by National Natural Science Foundation of China [grant number 21522401]; [grant number 21374043].
| Funders | Funder number |
|---|---|
| Special Coordination Funds for Promoting Science and Technology | |
| U.S. Department of Energy | |
| Office of Science | |
| Basic Energy Sciences | |
| Division of Materials Sciences and Engineering | 21522401, 21374043 |
| Saskatoon Community Foundation | |
| Ministry of Education, Culture, Sports, Science and Technology | |
| National Natural Science Foundation of China | |
| Japan Science and Technology Agency | |
| Core Research for Evolutional Science and Technology | |
| Jilin University |
Keywords
- Carbon nanotube
- Fusion
- Graphene hole
- Quantum chemical molecular dynamics simulation
