Permeation of low-Z atoms through carbon sheets: Density functional theory study on energy barriers and deformation effects

AIP Advances

Volumn 3, Issue 12, 2013, Pages

  Huber, Stefan E ^a   Mauracher, Andreas ^a   Probst, Michael ^a  

^a UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

[No Author keywords available]

Indexed keywords

ADIABATIC ENERGIES; CHEMICAL SPUTTERING; DEFORMATION CURVES; DEFORMATION EFFECTS; DENSITY FUNCTIONAL THEORY STUDIES; GEOMETRICAL CONSTRAINTS; POLYCYCLIC AROMATIC HYDROCARBONS (PAHS); SHEET DEFORMATION;

ATOMS; DENSITY FUNCTIONAL THEORY; ENERGY BARRIERS; GEOMETRY; GRAPHENE; HYDROGEN; PERMEATION; POLYCYCLIC AROMATIC HYDROCARBONS;

DEFORMATION;

EID: 84891526139     PISSN: None     EISSN: 21583226     Source Type: Journal    
DOI: 10.1063/1.4842495     Document Type: Article

References (62)

1. E. Gogolides, V. Constantoudis, G. Kokkoris, D. Kontziampasis, K. Tsougeni, G. Boulousis, M. Vlachopoulou, and A. Tserepi, Journal of Physics D-Applied Physics 44 (17), 174021 (2011). 10.1088/0022-3727/44/17/174021
2. K. H. Becker, K. H. Schoenbach, and J. G. Eden, Journal of Physics D-Applied Physics 39 (3), R55 (2006). 10.1088/0022-3727/39/3/R01 (Pubitemid 43133822)
3. J. Roth, E. Tsitrone, and A. Loarte, Journal of Physics: Conference Series 100 (2008). 10.1088/1742-6596/100/6/062003
4. V. Philipps, Physica Scripta T123, 24 (2006); 10.1088/0031-8949/2006/ T123/004 (Pubitemid 351552877)
5. B. Lipschultz, X. Bonnin, G. Counsell, A. Kallenbach, A. Kukushkin, K. Krieger, A. Leonard, A. Loarte, R. Neu, R. A. Pitts, T. Rognlien, J. Roth, C. H. Skinner, J. L. Terry, E. Tsitrone, D. Whyte, S. Zweben, N. Asakura, D. Coster, R. Doerner, R. Dux, G. Federici, M. Fenstermacher, W. Fundamenski, P. Ghendrih, A. Herrmann, J. Hu, S. Krasheninnikov, G. Kirnev, A. Kreter, V. Kurnaev, B. LaBombard, S. Lisgo, T. Nakano, N. Ohno, H. D. Pacher, J. Paley, Y. Pan, G. Pautasso, V. Philipps, V. Rohde, D. Rudakov, P. Stangeby, S. Takamura, T. Tanabe, Y. Yang, and S. Zhu, Nuclear Fusion 47, 1189 (2007); 10.1088/0029-5515/47/9/016 (Pubitemid 47315655)
6. U. Samm, Transactions of Fusion Science and Technology 53, 223 (2008);
7. G. Federici, C. H. Skinner, J. N. Brooks, J. P. Coad, C. Grisolia, A. A. Haasz, A. Hassanein, V. Philipps, C. S. Pitcher, J. Roth, W. R. Wampler, and D. G. Whyte, Nuclear Fusion 41 (12R), 1967 (2001). 10.1088/0029-5515/41/12/218
8. M. A. Abdou, A. Ying, N. Morley, K. Gulec, S. Smolentsev, M. Kotschenreuther, S. Malang, S. Zinkle, T. Rognlien, P. Fogarty, B. Nelson, R. Nygren, K. McCarthy, M. Z. Youssef, N. Ghoniem, D. Sze, C. Wong, M. Sawan, H. Khater, R. Woolley, R. Mattas, R. Moir, S. Sharafat, J. Brooks, A. Hassanein, D. Petti, M. Tillack, M. Ulrickson, and T. Uchimoto, Fusion Engineering and Design 54 (2), 181 (2001); 10.1016/S0920-3796(00)00433-6 (Pubitemid 32130320)
9. R. W. Moir, Nuclear Fusion 37 (4), 557 (1997); 10.1088/0029-5515/37/4/I13
10. G. L. Jackson, J. Winter, T. S. Taylor, K. H. Burrell, J. C. DeBoo, C. M. Greenfield, R. J. Groebner, T. Hodapp, K. Holtrop, Physical Review Letters 67 (22), 3098 (1991); 10.1103/PhysRevLett.67.3098
11. B. Lipschultz, D. A. Pappas, B. LaBombard, J. E. Rice, D. Smith, and S. J. Wukitch, Nuclear Fusion 41 (5), 585 (2001); 10.1088/0029-5515/41/5/311 (Pubitemid 35353947)
12. U. Samm, P. Bogen, G. Esser, J. D. Hey, E. Hintz, A. Huber, L. Koenen, Y. T. Lie, P. Mertens, Journal of Nuclear Materials 220-222, 25 (1995); 10.1016/0022-3115(94)00444-7
13. H. G. Esser, S. J. Fielding, S. D. Hanks, P. C. Johnson, A. Kislyakov, and J. Winter, Journal of Nuclear Materials 186 (3), 217 (1992); 10.1016/0022-3115(92)90339-M
14. H. G. Esser, J. Winter, V. Philipps, H. B. Reimer, J. Von Seggern, P. Wienhold, Journal of Nuclear Materials 196-198, 231 (1992). 10.1016/S0022- 3115(06)80037-1
15. M. R. Wade, J. T. Hogan, S. L. Allen, N. H. Brooks, D. N. Hill, R. Maingi, M. J. Schaffer, J. G. Watkins, D. G. Whyte, R. D. Wood, and W. P. West, Nuclear Fusion 38 (12), 1839 (1998); 10.1088/0029-5515/38/12/309
16. J. A. Goetz, B. LaBombard, B. Lipschultz, C. S. Pitcher, J. L. Terry, C. Boswell, S. Gangadhara, D. Pappas, J. Weaver, B. Welch, R. L. Boivin, P. Bonoli, C. Fiore, R. Granetz, M. Greenwald, A. Hubbard, I. Hutchinson, J. Irby, E. Marmar, D. Mossessian, M. Porkolab, J. Rice, W. L. Rowan, G. Schilling, J. Snipes, Y. Takase, S. Wolfe, and S. Wukitch, Physics of Plasmas 6 (5), 1899 (1999); 10.1063/1.873447
17. J. A. Goetz, B. Lipschultz, C. S. Pitcher, J. L. Terry, P. T. Bonoli, J. E. Rice, and S. J. Wukitch, Journal of Nuclear Materials 266-269, 354 (1999); 10.1016/S0022-3115(98)00582-0
18. J. Rapp, P. Monier-Garbet, P. Andrew, P. Dumortier, T. Eich, W. Fundamenski, M. von Hellermann, J. Hogan, L. C. Ingesson, S. Jachmich, H. R. Koslowski, A. Loarte, G. Maddison, G. F. Matthews, D. C. McDonald, A. Messiaen, J. Ongena, V. Parail, V. Philipps, G. Saibene, R. Sartori, and B. Unterberg, Fusion Energy, 1021 (2003);
19. H. D. Pacher, A. S. Kukushkin, G. W. Pacher, V. Kotov, G. Janeschitz, D. Reiter, and D. P. Coster, Journal of Nuclear Materials 390-391, 259 (2009). 10.1016/j.jnucmat.2009.01.089
20. A. Ito and H. Nakamura, J. Plasma Phys. 72 (6), 805 (2006). 10.1017/S0022377806005289 (Pubitemid 46056865)
21. S. J. Stuart, P. S. Krstic, T. A. Embry, and C. O. Reinhold, Nuclear Instruments and Methods in Physics Research B 255, 202 (2007); 10.1016/j.nimb.2006.11.078 (Pubitemid 46241572)
22. A. Ito and H. Nakamura, Molecular Simulation 33 (1-2), 121 (2007); 10.1080/08927020601078471 (Pubitemid 46446381)
23. A. Ito and H. Nakamura, Thin Solid Films 516 (19), 6553 (2008); 10.1016/j.tsf.2007.11.091
24. A. Ito, Y. Wang, S. Irle, K. Morokuma, and H. Nakamura, J. Nucl. Mat. 390-391, 183 (2009); 10.1016/j.jnucmat.2009.01.163
25. A. Ito, K. Ohya, K. Inai, and H. Nakamura, Contributions to Plasma Physics 50 (3-5), 464 (2010); 10.1002/ctpp.201010074
26. K. Ohya, N. Mohara, K. Inai, A. Ito, H. Nakamura, A. Kirschner, and D. Borodin, Fusion Engineering and Design 85, 1167 (2010); 10.1016/j.fusengdes. 2010.02.033
27. S. Saito, A. M. Ito, A. Takayama, T. Kenmotsu, and H. Nakamura, Journal of Nuclear Materials 415, 5208 (2011); 10.1016/j.jnucmat.2010.12.233
28. P. Traeskelin, O. Saresoja, and K. Nordlund, Journal of Nuclear Materials 375, 270 (2008); 10.1016/j.jnucmat.2007.11.012
29. J. Marian, L. A. Zepeda-Rutz, G. H. Gilmer, E. M. Bringa, and T. Rognlien, Phys. Scr. T124, 65 (2006). 10.1088/0031-8949/2006/T124/013 (Pubitemid 351552866)
30. A. Ito and H. Nakamura, Communications in Computational Physics 4 (3), 592 (2008).
31. K. Nordlund, E. Salonen, S. Krasheninnikov, and J. Keinonen, Pure Appl. Chem. 78 (6), 1203 (2006). 10.1351/pac200678061203
32. P. Traeskelin, K. Nordlund, and J. Keinonen, Journal of Nuclear Materials 357, 1 (2006). 10.1016/j.jnucmat.2005.12.004 (Pubitemid 44488599)
33. P. S. Krstic, C. O. Reinhold, and S. J. Stuart, New Journal of Physics 9, 209/1 (2007). 10.1088/1367-2630/9/7/209 (Pubitemid 47147962)
34. X. Sha and B. Jackson, Surface Science 496, 318 (2002); 10.1016/S0039-6028(01)01602-8 (Pubitemid 34086338)
35. Y. Ferro, A. Jelea, F. Marinelli, C. Brosset, and A. Allouche, Journal of Nuclear Materials 337-339, 897 (2005). 10.1016/j.jnucmat.2004.09.059 (Pubitemid 40259347)
36. X. Sha, B. Jackson, D. Lemoine, and B. Lepetit, Journal of Chemical Physics 122, 014709/1 (2005); 10.1063/1.1827601 (Pubitemid 41047796)
37. Y. Ferro, A. Allouche, F. Marinelli, and C. Brosset, Surface Science 559, 158 (2004); 10.1016/j.susc.2004.03.047
38. A. Jelea, F. Marinelli, Y. Ferro, A. Allouche, and C. Brosset, Carbon 42, 3189 (2004); 10.1016/j.carbon.2004.08.001
39. S. Morisset, Y. Ferro, and A. Allouche, Chemical Physics Letters 477, 225 (2009); 10.1016/j.cplett.2009.06.082
40. R. C. Ehemann, P. S. Krstic, J. Dadras, P. R. C. Kent, and J. Jakowski, Nanoscale Research Letters 7, 198/1 (2012). 10.1186/1556-276X-7-198
41. Y. Ferro, C. Brosser, and A. Allouche, Physica Scripta T108, 76 (2004). 10.1238/Physica.Topical.108a00076 (Pubitemid 351552779)
42. S. E. Huber, T. Hell, M. Probst, and A. Ostermann, XVIIIth Symposium on Atomic, Cluster and Surface Physics (SASP 2012), edited by, M. Lewerenz, O. Dutuit, R. Marquardt, (Innsbruck University Press (IUP), Innsbruck, 2012);
43. S. E. Huber, T. Hell, M. Probst, and A. Ostermann, Theoretical Chemistry Accounts 132, 1337 (2013). 10.1007/s00214-013-1337-9
44. D. W. Brenner, O. A. Shenderova, J. A. Harrison, S. J. Stuart, B. Ni, and S. B. Sinnott, J. Phys.: Condens. Matter 14, 783 (2002). 10.1088/0953-8984/14/ 4/312 (Pubitemid 34153770)
45. K. Jug and T. Bredow, Journal of Computational Chemistry 25, 1551 (2004). 10.1002/jcc.20080
46. V. H. Crespi, L. X. Benedict, M. L. Cohen, and S. G. Louie, Physical Review B 53 (20), 13303 (1996). 10.1103/PhysRevB.53.R13303
47. A. Ishi, M. Yamamoto, H. Asano, and K. Fujiwara, J. Phys.: Conference Series 100 (2008);
48. L. Sheng, Y. Ono, and T. Taketsugu, Journal of Physical Chemistry C 114 (2010).
49. A. Becke, Journal of Chemical Physics 98 (7), 5648 (1993). 10.1063/1.464913
50. C. Adamo and V. Barone, Journal of Chemical Physics 110 (13), 6158 (1999). 10.1063/1.478522
51. J. Chai and M. Head-Gordon, Physical Chemistry Chemical Physics 10, 6615 (2008). 10.1039/b810189b
52. "See supplemental material at http://dx.doi.org/10.1063/1.4842495 E-AAIDBI-3-004312 for comparisons of energy barriers with respect to the use of different basis sets as well as to the use of different functionals."
53. J. S. Birkley, J. A. Pople, and W. J. Hehre, Journal of the American Chemical Society 102 (1980).
54. R. Ditchfield, W. J. Hehre, and J. A. Pople, The Journal of Chemical Physics 54, 724 (1971). 10.1063/1.1674902
55. U. D. Priyakumar and G. N. Sastry, Journal of Physical Chemistry A 105, 4488 (2001). 10.1021/jp0037549 (Pubitemid 35361934)
56. M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian 09, Revision A.1 (Gaussian, Inc., Wallingford CT, 2009).
57. J. P. Perdew, K. Burke, and Y. Wang, Physical Review B: Condensed Matter and Materials Physics 54, 16533 (1996). 10.1103/PhysRevB.54.16533
58. K. Rytkoenen, J. Akola, and M. Manninen, Physical Review B: Condensed Matter and Materials Physics 75, 075401/1 (2007). 10.1103/PhysRevB.75.075401
59. F. Valencia, A. H. Romero, F. Ancilotto, and P. L. Silvestrelli, Journal of Physical Chemistry B 110, 14832 (2006). 10.1021/jp062126+ (Pubitemid 44334773)
60. Z. H. Zhu and G. Q. Lu, Langmuir 20, 10751 (2004). 10.1021/la040062t
61. L. Jeloaica and V. Sidis, Chemical Physics Letters 300, 157 (1999). 10.1016/S0009-2614(98)01337-2
62. T. Zecho, A. Guettler, X. Sha, B. Jackson, and J. Kueppers, Journal of Chemical Physics 117, 8486 (2002). 10.1063/1.1511729 (Pubitemid 35359165)