Core-hole effects in fullerene molecules and small-diameter conducting nanotubes: A density functional theory study

Journal of Physics Condensed Matter

Volumn 25, Issue 11, 2013, Pages

  Sindona, A ^a,b   Pisarra, M ^a,b   Naccarato, F ^a   Riccardi, P ^a,b   Plastina, F ^a,b   Cupolillo, A ^a,b   Ligato, N ^a,b   Caputi, L S ^a   Falcone, G ^a,b  

^a UNIVERSITY OF CALABRIA   (Italy)

^b INFN SEZIONE DI ROMA   (Italy)

Author keywords

[No Author keywords available]

Indexed keywords

ATOMIC CARBON; AVERAGE DIAMETER; BASIS SETS; CARBON ATOMS; CLUSTER EXPANSION; COMMON FEATURES; CONDUCTING NANOTUBES; DENSITY FUNCTIONAL THEORY METHODS; DENSITY FUNCTIONAL THEORY STUDIES; ELECTRON EXCITATIONS; ELECTRON PAIR; EXCHANGE AND CORRELATION; FERMI'S GOLDEN RULE; FULLERENE MOLECULES; GENERALIZED GRADIENT APPROXIMATIONS; HYDROGEN ATOMS; LINE SHAPE; MODEL-BASED OPC; NANO-OBJECTS; NANOTUBE BUNDLES; NEUTRAL SYSTEMS; PEAK POSITION; PERDEW-BURKE-ERNZERHOF; PSEUDOPOTENTIALS; SIMULATED SPECTRA; UNIT CELLS; X-RAY PHOTOELECTRONS; X-RAY PHOTOEMISSIONS;

ATOMS; ELECTRONIC STRUCTURE; EXPERIMENTS; FULLERENES; GROUND STATE; IONIZATION; PHOTOELECTRON SPECTROSCOPY;

DENSITY FUNCTIONAL THEORY;

EID: 84874281311     PISSN: 09538984     EISSN: 1361648X     Source Type: Journal    
DOI: 10.1088/0953-8984/25/11/115301     Document Type: Article

References (56)

1. Persson P, Lunell S, Szöke A, Ziaja B and Hajdu J 2001 Prot. Sci. 10 2480 (Pubitemid 33091571)
2. Oltedal V M, Børve K J, Sæthre L J, Thomas T D, Bozek J D and Kukk E 2004 Phys. Chem. Chem. Phys. 6 4254
3. Mahan G D 1967 Phys. Rev. 163 612
4. Noziéres P and De Dominicis C T 1969 Phys. Rev. 178 1097
5. Citrin P H, Wertheim G K and Baer Y 1975 Phys. Rev. B 16 4256
6. Sindona A, Baragiola R A, Falcone G, Oliva A and Riccardi P 2005 Phys. Rev. A 71 052903 (Pubitemid 41481403)
7. Sindona A, Baragiola R A, Maletta S, Falcone G, Oliva A and Riccardi P 2005 Nucl. Instrum. Methods B 230 298 (Pubitemid 40329983)
8. Sindona A, Rudi S A, Maletta S, Baragiola R A, Falcone G and Riccardi P 2007 Surf. Sci. 601 1205 (Pubitemid 46275815)
9. Sindona A, Rudi S A, Maletta S, Baragiola R A, Falcone G and Riccardi P 2007 Nucl. Instrum. Methods B 257 438 (Pubitemid 46498249)
10. Enkvist C, Lunell S, Sjögren B, Svensson S, Brühwiler P A, Nilsson A, Maxwell A J and Mårtensson N 1993 Phys. Rev. B 48 14629
11. Leiro J A, Heinonena M H, Laihoa T and Batirev I G 2003 J. Electron Spectrosc. Relat. Phenom. 128 205
12. Sette F, Wertheim G K, Ma Y, Meigs G, Modesti S and Chen C T 1990 Phys. Rev. B 41 9766
13. Petaccia L, Goldoni A, Lizzit S and Larciprete R 2005 J. Electron Spectrosc. Relat. Phenom. 144 793 (Pubitemid 40538929)
14. Saito R, Dresselhaus G and Dresselhaus M S 1998 Physical Properties of Carbon Nanotubes (London: Imperial College Press)
15. Sindona A, Plastina F, Cupolillo A, Giallombardo C, Falcone G and Papagno L 2007 Surf. Sci. 601 2805 (Pubitemid 46970774)
16. Sindona A, Pisarra M, Riccardi P and Falcone G 2012 Nanosci. Nanotechnology Lett. 4 1050
17. Sindona A, Pisarra M, Riccardi P and Falcone G 2011 Nanosci. Nanotechnology Lett. 3 835
18. Sindona A, Pisarra M, Maletta S, Commisso M, Riccardi P, Bonanno A, Barone P and Falcone G 2011 J. Nanosci. Nanotechnology 11 9143
19. Gao B, Wu Z and Luo Y 2008 J. Chem. Phys. 128 234704
20. Wessely O, Eriksson O and Katsnelson M I 2006 Phys. Rev. B 73 075402 (Pubitemid 43270764)
21. Mowbray D, Ayala P, Pichler T and Rubio A 2011 Mater. Express 1 225
22. Lee A J, Villa F D and Rehr J J 2012 Phys. Rev. B 86 115107
23. Soler J M, Artacho E, Gale J D, García A, Junquera J, Ordejón P and Sánchez-Portal D 2002 J. Phys.: Condens. Matter 14 2745 (Pubitemid 34288362)
24. Wang N, Tang Z K, Li G D and Chen J S 2000 Nature 408 50
25. Hayashi T, Ahm Kim Y, Matoba T, Esaka M, Nishimura K, Tsukada T, Endo M and Dresselhaus M S 2003 Nano Lett. 3 887 (Pubitemid 37161866)
26. Schmidt M W et al 1993 J. Comput. Chem. 14 1347
27. Gordon M S and Schmidt M W 2005 Advances in electronic structure theory: GAMESS a decade later Theory and Applications of Computational Chemistry, the First Forty Years ed C E Dykstra, G Frenking, K S Kim and G E Scuseria (Amsterdam: Elsevier) chapter 41 pp 1167-89 (GAMESS version: aug 11 2011)
28. Perdew J, Burke K and Ernzerhof M 1996 Phys. Rev. Lett. 77 3865
29. Perdew J, Burke K and Ernzerhof M 1997 Phys. Rev. Lett. 78 1396
30. Hehre W J, Stewart R F and Pople J A 1969 J. Chem. Phys. 51 2657
31. Binkley J S, Pople J A and Hehre W J 1980 J. Am. Chem. Soc. 102 939
32. Krishnan R, Binkley J S, Seeger R and Pople J A 1980 J. Chem. Phys. 72 650
33. Stevens W J, Basch H and Krauss K 1984 J. Chem. Phys. 81 6026
34. Karlsen T and Børve K J 2000 J. Chem. Phys. 112 7979
35. Cavigliasso G and Chong D P 1999 J. Chem. Phys. 111 9485
36. Takahata Y, dos Santos Marques A and Custodio R 2010 J. Mol. Struct.-Theochem. 959 106
37. Holme A, Børve K J, Sæthre L J and Thomas T D 2011 J. Chem. Theory Comput. 7 4104
38. Ohta T, Bostwick A, McChesney J L, Seyller T, Horn K and Rotenberg E 2007 Phys. Rev. Lett. 98 206802 (Pubitemid 47139575)
39. Zhang W, Xi Z H, Zhang G M, Wang S and Wang M S 2007 Appl. Phys. A 86 171 (Pubitemid 44876936)
40. Rochefort A, Salahub D R and Avouris P 1999 J. Phys. Chem. B 103 641
41. Pradhan N A, Liu N, Silien C and Ho W 2005 Phys. Rev. Lett. 94 076801 (Pubitemid 40620734)
42. Pisarra M, Cupolillo A, Caputi L S, Sindona A and Riccardi P 2011 J. Nanosci. Nanotechnology 11 9256
43. Pisarra M, Sindona A and Riccardi P 2011 Nucl. Instrum. Methods B 269 981
44. Riccardi P, Cupolillo A, Pisarra M, Sindona A and Caputi L S 2010 Appl. Phys. Lett. 97 221909
45. Riccardi P, Cupolillo A, Pisarra M, Sindona A and Caputi L S 2012 Appl. Phys. Lett. 101 183102
46. Riccardi P, Pisarra M, Cupolillo A, Commisso M, Sindona A, Baragiola R A and Dukes C A 2010 J. Phys.: Condens. Matter 22 305004
47. Cupolillo A, Pisarra M, Sindona A, Commisso M, P and Riccardi P 2010 Vacuum 84 1029
48. Minniti M, Commisso M, Sindona A, Sicilia E, Bonanno A, Barone P, Baragiola R A and Riccardi P 2007 Phys. Rev. B 75 045424
49. Sindona A, Pisarra M, Maletta S, Riccardi P, Cupolillo A and Falcone G 2011 Nucl. Instrum. Methods B 269 938
50. Sindona A, Pisarra M, Maletta A, Ricardi P and Falcone G 2010 J. Phys.: Condens. Matter 22 475004
51. Sindona A, Riccardi P, Maletta S, Pisarra M and Cupolillo A 2010 Vacuum 84 1038
52. Giuliano D, Sindona A, Falcone G, Plastina F and Amico L 2010 New J. Phys. 12 025022
53. Doniach S and Sunjic M 1970 J. Phys. C: Solid State Phys. 3 285
54. Troullier N and Martins J L 1991 Phys. Rev. B 43 1993
55. Mele E J and Ritsko J J 1979 Phys. Rev. Lett. 43 68
56. Shirley D A 1972 Phys. Rev. B 5 4709