300
E.F. Sheka et al.
5. Woodward RB, Hoffmann R (1970) The conservation of orbital symmetry. Verlag Chemie,
Weinheim. Bergstr
6. Enkelmann V (1984) Polydiacetilenes. Adv Polym Sci 63:91–121
7. Hasegawa M (1986) Topochemical photopolymerization of diolefin crystals. Pure Appl Chem
58:1179–1188
8. Boldyrev VV (1990) Topochemistry and topochemical reactions. React Solids 8:231–246
9. MacGillivray LR, Papaefstathiou GS (2004) Solid state reactivity. Topochemistry. In: Atwood
JL, Steed JW (eds) Encyclopedia of supramolecular chemistry. Dekker, New York, pp 1316–
1319
10. Guo F, Marti-Rujas J, Pan Z et al (2008) Direct structural understanding of a topochemical
solid state photopolymerization reaction. J Phys Chem C 112:19793–19796
11. Sheka EF, Shaymardanova LKh (2011) C 60 -based composites in view of topochemical reactions. J Mater Chem 21:17128
12. Sheka EF (2013) Topochemistry of spatially extended sp 2 nanocarbons: fullerenes, nanotubes,
and graphene. In: Ashrafi AR, Cataldo F, Iranmanesh A et al (eds) Topological modelling
of nanostructures and extended systems. Carbon materials: chemistry and physics, vol 7.
Springer, Dordrecht. doi:10.1007/978-94-007-6413-2_5
13. Kudin K, Scuseria GE, Yakobson BI (2001) C 2 F, BN, and C nanoshell elasticity from ab initio
computations. Phys Rev B 64:235406 (10 p)
14. Liu F, Ming P, Li J (2007) Ab initio calculation of ideal strength and phonon instability of
graphene under tension. Phys Rev B 76:064120 (7 p)
15. Hemmasizadeh A, Mahzoon M, Hadi E, Khadan R (2008) A method for developing the equivalent continuum model of a single layer graphene sheet. Thin Solid Films 516:7636–7640
16. Wei X, Fragneaud B, Marianetti CA, Kysar JW (2009) Nonlinear elastic behavior of graphene:
ab initio calculations to continuum description. Phys Rev B 80:205407 (8 p)
17. Shokrieh MM, Rafiee R (2010) Prediction of Young’s modulus of graphene sheets and carbon
nanotubes using nanoscale continuum mechanics approach. Mater Des 31:790–795
18. Li C, Chou T-W (2003) A structural mechanics approach for the analysis of carbon nanotubes.
Int J Solids Struct 40:2487–2499
19. Sakhaee-Pour A (2009) Elastic properties of single-layered graphene sheet. Solid State Commun 149:91–95
20. Hashemnia K, Farid M, Vatankhah R (2009) Vibrational analysis of carbon nanotubes and
graphene sheets using molecular structural mechanics approach. Comput Mater Sci 47:79–85
21. Tsai J-L, Tu J-F (2010) Characterizing mechanical properties of graphite using molecular
dynamics simulation. Mater Des 31:194–199
22. Guo Y, Guo W (2003) Mechanical and electrostatic properties of carbon nanotubes under
tensile loading and electric field. J Phys D, Appl Phys 36:805–811
23. Bu H, Chen Y, Zou M et al (2009) Atomistic simulations of mechanical properties of graphene
nanoribbons. Phys Lett A 373:3359–3362
24. Van Lier G, van Alsenoy C, van Doren V, Geerlings P (2000) Ab initio study of the elastic
properties of single-walled carbon nanotubes and graphene. Chem Phys Lett 326:181–185
25. Gao Y, Hao P (2009) Mechanical properties of monolayer graphene under tensile and compressive loading. Physica E 41:1561–1566
26. Topsakal M, Ciraci S (2010) Elastic and plastic deformation of graphene, silicene, and boron
nitride honeycomb nanoribbons under uniaxial tension: a first-principles density-functional
theory study. Phys Rev B 81:024107 (6 p)
27. Sheka EF, Chernozatonskii LA (2010) Broken spin symmetry approach to chemical susceptibility and magnetism of graphenium species. J Exp Theor Phys 110:121–132
28. Sheka EF (2012) Computational strategy for graphene: insight from odd electrons correlation.
Int J Quant Chem 112:3076–3090
29. Sheka EF, Popova NA, Popova VA et al (2011) A tricotage-like failure of nanographene. J Mol
Mod 17:1121–1131
30. Sheka EF, Popova NA, Popova VA et al (2011) Structure-sensitive mechanism of
nanographene failure. J Exp Theor Phys 112:602–611
E.F. Sheka et al.
5. Woodward RB, Hoffmann R (1970) The conservation of orbital symmetry. Verlag Chemie,
Weinheim. Bergstr
6. Enkelmann V (1984) Polydiacetilenes. Adv Polym Sci 63:91–121
7. Hasegawa M (1986) Topochemical photopolymerization of diolefin crystals. Pure Appl Chem
58:1179–1188
8. Boldyrev VV (1990) Topochemistry and topochemical reactions. React Solids 8:231–246
9. MacGillivray LR, Papaefstathiou GS (2004) Solid state reactivity. Topochemistry. In: Atwood
JL, Steed JW (eds) Encyclopedia of supramolecular chemistry. Dekker, New York, pp 1316–
1319
10. Guo F, Marti-Rujas J, Pan Z et al (2008) Direct structural understanding of a topochemical
solid state photopolymerization reaction. J Phys Chem C 112:19793–19796
11. Sheka EF, Shaymardanova LKh (2011) C 60 -based composites in view of topochemical reactions. J Mater Chem 21:17128
12. Sheka EF (2013) Topochemistry of spatially extended sp 2 nanocarbons: fullerenes, nanotubes,
and graphene. In: Ashrafi AR, Cataldo F, Iranmanesh A et al (eds) Topological modelling
of nanostructures and extended systems. Carbon materials: chemistry and physics, vol 7.
Springer, Dordrecht. doi:10.1007/978-94-007-6413-2_5
13. Kudin K, Scuseria GE, Yakobson BI (2001) C 2 F, BN, and C nanoshell elasticity from ab initio
computations. Phys Rev B 64:235406 (10 p)
14. Liu F, Ming P, Li J (2007) Ab initio calculation of ideal strength and phonon instability of
graphene under tension. Phys Rev B 76:064120 (7 p)
15. Hemmasizadeh A, Mahzoon M, Hadi E, Khadan R (2008) A method for developing the equivalent continuum model of a single layer graphene sheet. Thin Solid Films 516:7636–7640
16. Wei X, Fragneaud B, Marianetti CA, Kysar JW (2009) Nonlinear elastic behavior of graphene:
ab initio calculations to continuum description. Phys Rev B 80:205407 (8 p)
17. Shokrieh MM, Rafiee R (2010) Prediction of Young’s modulus of graphene sheets and carbon
nanotubes using nanoscale continuum mechanics approach. Mater Des 31:790–795
18. Li C, Chou T-W (2003) A structural mechanics approach for the analysis of carbon nanotubes.
Int J Solids Struct 40:2487–2499
19. Sakhaee-Pour A (2009) Elastic properties of single-layered graphene sheet. Solid State Commun 149:91–95
20. Hashemnia K, Farid M, Vatankhah R (2009) Vibrational analysis of carbon nanotubes and
graphene sheets using molecular structural mechanics approach. Comput Mater Sci 47:79–85
21. Tsai J-L, Tu J-F (2010) Characterizing mechanical properties of graphite using molecular
dynamics simulation. Mater Des 31:194–199
22. Guo Y, Guo W (2003) Mechanical and electrostatic properties of carbon nanotubes under
tensile loading and electric field. J Phys D, Appl Phys 36:805–811
23. Bu H, Chen Y, Zou M et al (2009) Atomistic simulations of mechanical properties of graphene
nanoribbons. Phys Lett A 373:3359–3362
24. Van Lier G, van Alsenoy C, van Doren V, Geerlings P (2000) Ab initio study of the elastic
properties of single-walled carbon nanotubes and graphene. Chem Phys Lett 326:181–185
25. Gao Y, Hao P (2009) Mechanical properties of monolayer graphene under tensile and compressive loading. Physica E 41:1561–1566
26. Topsakal M, Ciraci S (2010) Elastic and plastic deformation of graphene, silicene, and boron
nitride honeycomb nanoribbons under uniaxial tension: a first-principles density-functional
theory study. Phys Rev B 81:024107 (6 p)
27. Sheka EF, Chernozatonskii LA (2010) Broken spin symmetry approach to chemical susceptibility and magnetism of graphenium species. J Exp Theor Phys 110:121–132
28. Sheka EF (2012) Computational strategy for graphene: insight from odd electrons correlation.
Int J Quant Chem 112:3076–3090
29. Sheka EF, Popova NA, Popova VA et al (2011) A tricotage-like failure of nanographene. J Mol
Mod 17:1121–1131
30. Sheka EF, Popova NA, Popova VA et al (2011) Structure-sensitive mechanism of
nanographene failure. J Exp Theor Phys 112:602–611