280
E.F. Sheka
deformation. The C–C bonds stretching causes increasing of both the total and fractional numbers of the effectively unpaired electrons. The feature explains changing
in the chemical reactivity of graphene during deformation, on one hand, and appearing bright spots on the TEM images in the area of graphene bubbles.
A limited volume of the chapter does not allow touching all the features of the
extremely large graphene science. However, the selected topics and answers obtained in the course of their consideration clearly show that the molecular theory of
graphene, implemented in the format of the UBS HF computing schemes, is highly
efficient and suggests reliable explanations for a number of different graphene peculiarities. These explanations are obtained on the same platform based on quite
a few concepts involving the odd electrons of the graphene benzenoid units and
their correlation due to weak interaction. Outside the paper, there are still questions concerning the chemical topology of graphene [84, 85], different aspects concerning graphene quantum dots [86, 87], the silicene as siliceous counterpart of
graphene [88, 89], the graphene catalytic activity [90, 91], and so forth. The molecular theory of graphene is very successful in dealing with all these issues, not being
concentrated on numbers but giving the main attention to clearly seen trends.
The odd electron correlation is not a prerogative of graphene only. Similar phenomenon is characteristic for all sp 2 nanocarbons, including fullerenes and nanotubes as well [5]. The only preference of graphene consists in much larger variety
of cases when this inherent characteristic of the class can be visualized.
Acknowledgements The author immensely appreciates fruitful discussions with I.L. Kaplan,
E. Brandas, D. Tomanek. O. Ori, F. Cataldo, E. Molinary L.A. Chernozatonski who draw her
attention onto different problems of the molecular theory of graphene. The author is deeply grateful
to her colleagues N. Popova, V. Popova, L. Shaymardanova, B. Razbirin, D. Nelson, A. Starukhin,
N. Rozhkova for support and valuable contribution into the study. A financial support provided by
the Ministry of Science and High Education of the Russian Federation grant 2.8223.2013 is highly
acknowledged.
References
1. Hoffmann R (2013) Small but strong lessons from chemistry for nanoscience. Angew Chem,
Int Ed 52:93–103
2. Hoffmann R (1971) Interaction of orbitals through space and through bonds. Acc Chem Res
4:1–9
3. Hay PJ, Thibeault JC, Hoffmann R (1971) Orbital interactions in metal dimer complexes.
J Am Chem Soc 97:4884–4899
4. Sheka E (2003) Violation of covalent bonding in fullerenes. In: Sloot PMA, Abramson D,
Bogdanov AV et al (eds) Computational science—ICCS2003. Lecture notes in computer science. Springer, Heidelberg, pp 386–398
5. Sheka EF (2011) Fullerenes: nanochemistry, nanomagnetism, nanomedicine, nanophotonics.
CRC Press/Taylor and Francis, Boca Raton
6. Sheka EF (2003) Fullerenes as polyradicals. Internet electronic conference of molecular design, 2003, 23 November–6 December 2003. http://www.biochempress.com. November 28,
paper 54
7. Sheka EF (2004) Odd electrons and covalent bonding in fullerenes. Int J Quant Chem
100:375–386
E.F. Sheka
deformation. The C–C bonds stretching causes increasing of both the total and fractional numbers of the effectively unpaired electrons. The feature explains changing
in the chemical reactivity of graphene during deformation, on one hand, and appearing bright spots on the TEM images in the area of graphene bubbles.
A limited volume of the chapter does not allow touching all the features of the
extremely large graphene science. However, the selected topics and answers obtained in the course of their consideration clearly show that the molecular theory of
graphene, implemented in the format of the UBS HF computing schemes, is highly
efficient and suggests reliable explanations for a number of different graphene peculiarities. These explanations are obtained on the same platform based on quite
a few concepts involving the odd electrons of the graphene benzenoid units and
their correlation due to weak interaction. Outside the paper, there are still questions concerning the chemical topology of graphene [84, 85], different aspects concerning graphene quantum dots [86, 87], the silicene as siliceous counterpart of
graphene [88, 89], the graphene catalytic activity [90, 91], and so forth. The molecular theory of graphene is very successful in dealing with all these issues, not being
concentrated on numbers but giving the main attention to clearly seen trends.
The odd electron correlation is not a prerogative of graphene only. Similar phenomenon is characteristic for all sp 2 nanocarbons, including fullerenes and nanotubes as well [5]. The only preference of graphene consists in much larger variety
of cases when this inherent characteristic of the class can be visualized.
Acknowledgements The author immensely appreciates fruitful discussions with I.L. Kaplan,
E. Brandas, D. Tomanek. O. Ori, F. Cataldo, E. Molinary L.A. Chernozatonski who draw her
attention onto different problems of the molecular theory of graphene. The author is deeply grateful
to her colleagues N. Popova, V. Popova, L. Shaymardanova, B. Razbirin, D. Nelson, A. Starukhin,
N. Rozhkova for support and valuable contribution into the study. A financial support provided by
the Ministry of Science and High Education of the Russian Federation grant 2.8223.2013 is highly
acknowledged.
References
1. Hoffmann R (2013) Small but strong lessons from chemistry for nanoscience. Angew Chem,
Int Ed 52:93–103
2. Hoffmann R (1971) Interaction of orbitals through space and through bonds. Acc Chem Res
4:1–9
3. Hay PJ, Thibeault JC, Hoffmann R (1971) Orbital interactions in metal dimer complexes.
J Am Chem Soc 97:4884–4899
4. Sheka E (2003) Violation of covalent bonding in fullerenes. In: Sloot PMA, Abramson D,
Bogdanov AV et al (eds) Computational science—ICCS2003. Lecture notes in computer science. Springer, Heidelberg, pp 386–398
5. Sheka EF (2011) Fullerenes: nanochemistry, nanomagnetism, nanomedicine, nanophotonics.
CRC Press/Taylor and Francis, Boca Raton
6. Sheka EF (2003) Fullerenes as polyradicals. Internet electronic conference of molecular design, 2003, 23 November–6 December 2003. http://www.biochempress.com. November 28,
paper 54
7. Sheka EF (2004) Odd electrons and covalent bonding in fullerenes. Int J Quant Chem
100:375–386