282
E.F. Sheka
36. Komolov SA, Lazneva EF, Komolov AS (2003) Low-energy electron mean free path in thin
films of copper phthalocyanine. Tech Phys Lett 29:974–976
37. Takatsuka K, Fueno TJ (1978) The spin-optimized SCF general spin orbitals. II. The 2 2 S and
2 2 P states of the lithium atom. J Chem Phys 69:661–669
38. Staroverov VN, Davidson ER (2000) Diradical character of the Cope rearrangement transition
state. J Am Chem Soc 122:186–187
39. Mayer I (1986) On bond orders and valences in the ab initio quantum chemical theory. Int J
Quant Chem 29:73–84
40. Dewar MJS, Thiel W (1977) Ground states of molecules. 38. The MNDO method. Approximations and parameters. J Am Chem Soc 99:4899–4907
41. Zhogolev DA, Volkov VB (1976) Metody, algoritmy i programmy dlja kvantovokhimicheskikh raschetov molekul (Methods, algorithms and programs for quantum-chemical
calculations of molecules). Naukova Dumka, Kiev
42. Sheka EF, Zayets VA (2005) The radical nature of fullerene and its chemical activity. Russ J
Phys Chem 79:2009–2014
43. Lain L, Torre A, Alcoba DR et al (2009) A decomposition of the number of effectively unpaired electrons and its physical meaning. Chem Phys Lett 476:101–103
44. Wang J, Becke AD, Smith VH Jr (1995) Eveluation of ˆ
S 2 in restricted, unrestricted HartreeFock, and density functional based theory. J Chem Phys 102:3477–3480
45. Cohen AJ, Tozer DJ, Handy NC (2007) Evaluation of ˆ
S 2 in density functional theory.
J Chem Phys 126:214104. (4 pp)
46. Lobayan RM, Bochicchio RC, Torre A et al (2011) Electronic structure and effectively
unpaired electron density topology in closo-boranes: nonclassical three-center two-electron
bonding. J Chem Theory Comput 7:979–987
47. Kitagawa Y, Saito T, Ito M et al (2007) Approximately spin-projected geometry optimization
method and its application to di-chromium systems. Chem Phys Lett 442:445–450
48. Kitagawa Y, Saito T, Nakanishi Y et al (2009) Spin contamination error in optimized geometry
of singlet carbene ( 1 A 1 ) by broken-symmetry method. J Phys Chem A 113:15041–15046
49. Gross L, Mohn F, Moll N et al (2009) The chemical structure of a molecule resolved by atomic
force microscopy. Science 325:1110–1114
50. ‘Olympic rings’ molecule olympicene in striking image. BBC News Science and Environment
(2012-05-28)
51. Fujita M, Wakabayashi K, Nakada K et al (1996) Peculiar localized state at zigzag graphite
edge. J Phys Soc Jpn 65:1920–1923
52. Nakada K, Fujita M, Dresselhaus G et al (1996) Edge state in graphene ribbons: nanometer
size effect and edge shape dependence. Phys Rev B 54:17954–17961
53. Coleman J (2008) A new solution to graphene production. SPIE Newsroom. doi:10.1117/
2.1200810.1336
54. The noise about graphene (2010) Science Centre of Barkley Lab
55. Sheka EF (2006) ‘Chemical portrait’ of fullerene molecule. J Struct Chem 47:600–607
56. Sheka EF (2007) Chemical susceptibility of fullerenes in view of Hartree-Fock approach. Int
J Quant Chem 107:2803–2816
57. Sheka EF, Chernozatonskii LA (2010) Chemical reactivity and magnetism of graphene. Int J
Quant Chem 110:1938–1946
58. Allouche A, Jelea A, Marinelli F et al (2006) Hydrogenation and dehydrogenation of graphite
(0001) surface: a density functional theory study. Phys Scr T 124:91–94
59. Sheka EF (2010) Stepwise computational synthesis of fullerene C 60 derivatives. Fluorinated
fullerenes C 60 F 2k . J Exp Theor Phys 111:395–412
60. Sheka EF, Popova NA (2012) Odd-electron molecular theory of the graphene hydrogenation.
J Mol Model 18:3751–3768
61. Elias DC, Nair RR, Mohiuddin TMG et al (2009) Control of graphene’s properties by reversible hydrogenation: evidence for graphane. Science 323:610–613
62. Sheka EF (2011) Computational synthesis of hydrogenated fullerenes from C 60 to C 60 H 60 .
J Mol Model 17:1973–1984
E.F. Sheka
36. Komolov SA, Lazneva EF, Komolov AS (2003) Low-energy electron mean free path in thin
films of copper phthalocyanine. Tech Phys Lett 29:974–976
37. Takatsuka K, Fueno TJ (1978) The spin-optimized SCF general spin orbitals. II. The 2 2 S and
2 2 P states of the lithium atom. J Chem Phys 69:661–669
38. Staroverov VN, Davidson ER (2000) Diradical character of the Cope rearrangement transition
state. J Am Chem Soc 122:186–187
39. Mayer I (1986) On bond orders and valences in the ab initio quantum chemical theory. Int J
Quant Chem 29:73–84
40. Dewar MJS, Thiel W (1977) Ground states of molecules. 38. The MNDO method. Approximations and parameters. J Am Chem Soc 99:4899–4907
41. Zhogolev DA, Volkov VB (1976) Metody, algoritmy i programmy dlja kvantovokhimicheskikh raschetov molekul (Methods, algorithms and programs for quantum-chemical
calculations of molecules). Naukova Dumka, Kiev
42. Sheka EF, Zayets VA (2005) The radical nature of fullerene and its chemical activity. Russ J
Phys Chem 79:2009–2014
43. Lain L, Torre A, Alcoba DR et al (2009) A decomposition of the number of effectively unpaired electrons and its physical meaning. Chem Phys Lett 476:101–103
44. Wang J, Becke AD, Smith VH Jr (1995) Eveluation of ˆ
S 2 in restricted, unrestricted HartreeFock, and density functional based theory. J Chem Phys 102:3477–3480
45. Cohen AJ, Tozer DJ, Handy NC (2007) Evaluation of ˆ
S 2 in density functional theory.
J Chem Phys 126:214104. (4 pp)
46. Lobayan RM, Bochicchio RC, Torre A et al (2011) Electronic structure and effectively
unpaired electron density topology in closo-boranes: nonclassical three-center two-electron
bonding. J Chem Theory Comput 7:979–987
47. Kitagawa Y, Saito T, Ito M et al (2007) Approximately spin-projected geometry optimization
method and its application to di-chromium systems. Chem Phys Lett 442:445–450
48. Kitagawa Y, Saito T, Nakanishi Y et al (2009) Spin contamination error in optimized geometry
of singlet carbene ( 1 A 1 ) by broken-symmetry method. J Phys Chem A 113:15041–15046
49. Gross L, Mohn F, Moll N et al (2009) The chemical structure of a molecule resolved by atomic
force microscopy. Science 325:1110–1114
50. ‘Olympic rings’ molecule olympicene in striking image. BBC News Science and Environment
(2012-05-28)
51. Fujita M, Wakabayashi K, Nakada K et al (1996) Peculiar localized state at zigzag graphite
edge. J Phys Soc Jpn 65:1920–1923
52. Nakada K, Fujita M, Dresselhaus G et al (1996) Edge state in graphene ribbons: nanometer
size effect and edge shape dependence. Phys Rev B 54:17954–17961
53. Coleman J (2008) A new solution to graphene production. SPIE Newsroom. doi:10.1117/
2.1200810.1336
54. The noise about graphene (2010) Science Centre of Barkley Lab
55. Sheka EF (2006) ‘Chemical portrait’ of fullerene molecule. J Struct Chem 47:600–607
56. Sheka EF (2007) Chemical susceptibility of fullerenes in view of Hartree-Fock approach. Int
J Quant Chem 107:2803–2816
57. Sheka EF, Chernozatonskii LA (2010) Chemical reactivity and magnetism of graphene. Int J
Quant Chem 110:1938–1946
58. Allouche A, Jelea A, Marinelli F et al (2006) Hydrogenation and dehydrogenation of graphite
(0001) surface: a density functional theory study. Phys Scr T 124:91–94
59. Sheka EF (2010) Stepwise computational synthesis of fullerene C 60 derivatives. Fluorinated
fullerenes C 60 F 2k . J Exp Theor Phys 111:395–412
60. Sheka EF, Popova NA (2012) Odd-electron molecular theory of the graphene hydrogenation.
J Mol Model 18:3751–3768
61. Elias DC, Nair RR, Mohiuddin TMG et al (2009) Control of graphene’s properties by reversible hydrogenation: evidence for graphane. Science 323:610–613
62. Sheka EF (2011) Computational synthesis of hydrogenated fullerenes from C 60 to C 60 H 60 .
J Mol Model 17:1973–1984