Theor Chem Acc (2015) 134:114
1 3
3. Rusznyák Á, Zólyomi V, Kürti J, Yang S, Kertesz M (2005)
Bond-length alternation and charge transfer in a linear carbon
chain encapsulated within a single-walled carbon nanotube. Phys
Rev B 72(15):155420(6)
4. Yang S, Kertesz M (2006) Bond length alternation and energy
band gap of polyyne. J Phys Chem A 110(31):9771–9774
5. Körzdörfer T, Parrish RM, Sears JS, Sherrill CD, Brédas
J-L (2012) On the relationship between bond-length alternation and many-electron self-interaction error. J Chem Phys
137(12):124305(8)
6. Al-Backri A, Zólyomi V, Lambert CJ (2014) Electronic properties of linear carbon chains: resolving the controversy. J Chem
Phys 140(10):104306(4)
7. Longuet-Higgins HC, Salem L (1959) The alternation of bond
lengths in long conjugated chain molecules. Proc R Soc Lond A
Math Phys Eng Sci 251(1265):172–185
8. Kürti J, Surján PR (1992) Embedded units in conjugated polymers. J Math Chem 10(1):313–327
9. Su WP, Schrieffer JR, Heeger AJ (1980) Soliton excitations in
polyacetylene. Phys Rev B 22(4):2099–2111
10. Heeger AJ, Kivelson S, Schrieffer JR, Su WP (1988) Solitons in
conducting polymers. Rev Mod Phys 60:781–851
11. Surján PR, Kuzmany H (1986) Interruption of conjugations of
polyacetylene chains. Phys Rev B 33(4):2615–2624
12. Sun G, Kürti J, Rajczy P, Kertesz M, Hafner J, Kresse G
(2003) Performance of the Vienna ab initio simulation package
(VASP) in chemical applications. J Mol Struct THEOCHEM
624(1–3):37–45
13. Chalifoux WA, Tykwinski RR (2010) Synthesis of polyynes to
model the sp-carbon allotrope carbyne. Nat Chem 2(11):967–971
14. Kirby C, Kroto HW, Walton DRM (1980) The microwave spectrum of cyanohexatriyne, HCCCCCCCN. J Mol Spectrosc
83(2):261–265
15. Watts JD, Bartlett RJ (1992) A theoretical study of linear carbon
cluster monoanions, C-n, and dianions, C2-n (n = 2–10). J Chem
Phys 97(5):3445–3457
16. Monninger G, Förderer M, Gürtler P, Kalhofer S, Petersen S,
Nemes L, Szalay PG, Krätschmer W (2002) Vacuum ultraviolet
spectroscopy of the carbon molecule C3 in matrix isolated state:
experiment and theory. J Phys Chem A 106(24):5779–5788
17. Zhao C, Kitaura R, Hara H, Irle S, Shinohara H (2011) Growth
of linear carbon chains inside thin double-wall carbon nanotubes. J Phys Chem C 115(27):13,166–13,170
18. Kastner J, Kuzmany H, Kavan L, Dousek FP, Kürti J (1995)
Reductive preparation of carbyne with high yield. An in situ
Raman scattering study. Macromolecules 28(1):344–353
19. Heimann R, Evsyukov SE, Kavan L (2012) Carbyne and carbynoid structures. Springer, Berlin
20. Kürti J, Kuzmany H (1991) Resonance Raman scattering from
fi nite and infi nite polymer chains. Phys Rev B 44(2):597–613
21. Choi CH, Kertesz M (1998) Bond length alternation and aromaticity in large annulenes. J Chem Phys 108(16):6681–6688
22. Wannere CS, Sattelmeyer KW, Schaefer HF, Schleyer PvR
(2004) Aromaticity: the alternating C–C bond length structures of [14]-, [18]-, and [22]annulene. Angew Chem Int Ed
43:4200–4206
23. Kertész M, Surján PR (1981) Trapping of phase kinks in polyacetylene. Solid State Commun 39(5):611–614
24. Kürti J, Kuzmany H (1987) Conjugation length and localization in conjugated polymers. In: Kuzmany PDH, Mehring PDM,
Roth DS (eds) Springer series in solid-state sciences, vol 76.,
Electronic properties of conjugated polymersSpringer, Berlin, pp
43–47
25. Kürti J, Surján PR (1989) Quinoid-aromatic transition in polythiophene-like systems. In: Kuzmany H, Mehring M, Roth
S (eds) Electronic properties of conjugated polymers III: basic
models and applications: proceedings of an International Winter
School, Kirchberg, Tirol, March 11-18, 1989, no. 91 in Springer
series in solid-state sciences. Springer, Berlin, p 69
26. Coulson CA (1951) Bond lengths in conjugated molecules:
the present position. Proc R Soc Lond A Math Phys Eng Sci
207(1088):91–100
27. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA,
Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson
GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF,
Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K,
Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao
O, Nakai H, Vreven T, Montgomery Jr JA, Peralta JE, Ogliaro
F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov
VN, Kobayashi R, Normand J, Raghavachari K, Rendell A,
Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM,
Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo
J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R,
Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski
VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels
AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ
(2009) Gaussian 09, Revision B.01. Gaussian, Inc., Wallingford
CT
28. Schaman C, Pfeiffer R, Zólyomi V, Kuzmany H, Ajami D,
Herges R, Dubay O, Sloan J (2006) The transformation of open
picotubes to a closed molecular confi guration. Phys Status Solidi
B 243:3151–3154
88
Reprinted from the journal
1 3
3. Rusznyák Á, Zólyomi V, Kürti J, Yang S, Kertesz M (2005)
Bond-length alternation and charge transfer in a linear carbon
chain encapsulated within a single-walled carbon nanotube. Phys
Rev B 72(15):155420(6)
4. Yang S, Kertesz M (2006) Bond length alternation and energy
band gap of polyyne. J Phys Chem A 110(31):9771–9774
5. Körzdörfer T, Parrish RM, Sears JS, Sherrill CD, Brédas
J-L (2012) On the relationship between bond-length alternation and many-electron self-interaction error. J Chem Phys
137(12):124305(8)
6. Al-Backri A, Zólyomi V, Lambert CJ (2014) Electronic properties of linear carbon chains: resolving the controversy. J Chem
Phys 140(10):104306(4)
7. Longuet-Higgins HC, Salem L (1959) The alternation of bond
lengths in long conjugated chain molecules. Proc R Soc Lond A
Math Phys Eng Sci 251(1265):172–185
8. Kürti J, Surján PR (1992) Embedded units in conjugated polymers. J Math Chem 10(1):313–327
9. Su WP, Schrieffer JR, Heeger AJ (1980) Soliton excitations in
polyacetylene. Phys Rev B 22(4):2099–2111
10. Heeger AJ, Kivelson S, Schrieffer JR, Su WP (1988) Solitons in
conducting polymers. Rev Mod Phys 60:781–851
11. Surján PR, Kuzmany H (1986) Interruption of conjugations of
polyacetylene chains. Phys Rev B 33(4):2615–2624
12. Sun G, Kürti J, Rajczy P, Kertesz M, Hafner J, Kresse G
(2003) Performance of the Vienna ab initio simulation package
(VASP) in chemical applications. J Mol Struct THEOCHEM
624(1–3):37–45
13. Chalifoux WA, Tykwinski RR (2010) Synthesis of polyynes to
model the sp-carbon allotrope carbyne. Nat Chem 2(11):967–971
14. Kirby C, Kroto HW, Walton DRM (1980) The microwave spectrum of cyanohexatriyne, HCCCCCCCN. J Mol Spectrosc
83(2):261–265
15. Watts JD, Bartlett RJ (1992) A theoretical study of linear carbon
cluster monoanions, C-n, and dianions, C2-n (n = 2–10). J Chem
Phys 97(5):3445–3457
16. Monninger G, Förderer M, Gürtler P, Kalhofer S, Petersen S,
Nemes L, Szalay PG, Krätschmer W (2002) Vacuum ultraviolet
spectroscopy of the carbon molecule C3 in matrix isolated state:
experiment and theory. J Phys Chem A 106(24):5779–5788
17. Zhao C, Kitaura R, Hara H, Irle S, Shinohara H (2011) Growth
of linear carbon chains inside thin double-wall carbon nanotubes. J Phys Chem C 115(27):13,166–13,170
18. Kastner J, Kuzmany H, Kavan L, Dousek FP, Kürti J (1995)
Reductive preparation of carbyne with high yield. An in situ
Raman scattering study. Macromolecules 28(1):344–353
19. Heimann R, Evsyukov SE, Kavan L (2012) Carbyne and carbynoid structures. Springer, Berlin
20. Kürti J, Kuzmany H (1991) Resonance Raman scattering from
fi nite and infi nite polymer chains. Phys Rev B 44(2):597–613
21. Choi CH, Kertesz M (1998) Bond length alternation and aromaticity in large annulenes. J Chem Phys 108(16):6681–6688
22. Wannere CS, Sattelmeyer KW, Schaefer HF, Schleyer PvR
(2004) Aromaticity: the alternating C–C bond length structures of [14]-, [18]-, and [22]annulene. Angew Chem Int Ed
43:4200–4206
23. Kertész M, Surján PR (1981) Trapping of phase kinks in polyacetylene. Solid State Commun 39(5):611–614
24. Kürti J, Kuzmany H (1987) Conjugation length and localization in conjugated polymers. In: Kuzmany PDH, Mehring PDM,
Roth DS (eds) Springer series in solid-state sciences, vol 76.,
Electronic properties of conjugated polymersSpringer, Berlin, pp
43–47
25. Kürti J, Surján PR (1989) Quinoid-aromatic transition in polythiophene-like systems. In: Kuzmany H, Mehring M, Roth
S (eds) Electronic properties of conjugated polymers III: basic
models and applications: proceedings of an International Winter
School, Kirchberg, Tirol, March 11-18, 1989, no. 91 in Springer
series in solid-state sciences. Springer, Berlin, p 69
26. Coulson CA (1951) Bond lengths in conjugated molecules:
the present position. Proc R Soc Lond A Math Phys Eng Sci
207(1088):91–100
27. Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA,
Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson
GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF,
Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K,
Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao
O, Nakai H, Vreven T, Montgomery Jr JA, Peralta JE, Ogliaro
F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov
VN, Kobayashi R, Normand J, Raghavachari K, Rendell A,
Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM,
Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo
J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R,
Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski
VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels
AD, Farkas Ö, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ
(2009) Gaussian 09, Revision B.01. Gaussian, Inc., Wallingford
CT
28. Schaman C, Pfeiffer R, Zólyomi V, Kuzmany H, Ajami D,
Herges R, Dubay O, Sloan J (2006) The transformation of open
picotubes to a closed molecular confi guration. Phys Status Solidi
B 243:3151–3154
88
Reprinted from the journal