Будова та властивості вуглецевих нанокластерів гексагональної форми, які містять одну і дві моновакансії
The equilibrium spatial and electronic structures of carbon nanoclusters (CNC) derived from the hexagon-shaped nanocluster C96 due to removing one or two atoms have been calculated by density functional theory method (B3LYP, basis set 6-31 G**). For comparison, calculations have been ca...
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| Date: | 2013 |
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| Main Authors: | , , |
| Format: | Article |
| Language: | Russian |
| Published: |
Chuiko Institute of Surface Chemistry National Academy of Sciences of Ukraine
2013
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| Online Access: | https://surfacezbir.com.ua/index.php/surface/article/view/501 |
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| Journal Title: | Surface |
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Surface| Summary: | The equilibrium spatial and electronic structures of carbon nanoclusters (CNC) derived from the hexagon-shaped nanocluster C96 due to removing one or two atoms have been calculated by density functional theory method (B3LYP, basis set 6-31 G**). For comparison, calculations have been carried out of similar structures derived from polyaromatic molecule (PAM) C96H24.
It has been shown that:
- the electronic ground states of CNC C96-1(1) and C96-2(1) as well as that of C96 –1(1)H24 system are triplets while system C96-2(1) is quintet;
- localization of monovacancy at the central hexagon of carbon СТС does not violate the isolation of peripheral conjugated chain of carbon atoms, as it is the case for a defect-free CNC C96 with hexagonal structure;
- the spectrum of one-electron energy levels of the clusters containing vacancies is characterized by the fact that the energies of some frontier vacant MOs distributed over bonds of edge cyclic chain fall into the energy range of the highest occupied MOs;
- removal of an atom from the central hexagon of CNC C96 leads to a "loosening" of the structure formed by the cluster of CNC C96-1(1) what is reflected in the reduction of the formation energy of the second monovacancy of CNC C96;
- removal of a carbon atom from PAM C96H24 stabilizes the structure formed, what is proved by an increase in the formation energy of monovancy in C96-1(1)H24 compared with that in PAM C96H24;
- properties of carbon nanoclusters containing vacancies differ from those of the systems derived from PAM by removing carbon atoms.
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