Numerical investigation of the elastic scattering of hydrogen (isotopes) and helium at graphite (0001) surfaces at beam energies of 1 to 4 eV using a split-step fourier method

Theoretical Chemistry Accounts

Volumn 132, Issue 4, 2013, Pages 1-11

  Huber, Stefan E ^a   Hell, Tobias ^b   Probst, Michael ^a   Ostermann, Alexander ^b  

^a UNIVERSITY OF INNSBRUCK   (Austria)

^b UNIVERSITY OF INNSBRUCK   (Austria)

Author keywords

DFT; Magnetic fusion; Plasma wall interaction; References; Splitting method; Surface scattering; Time dependent wave packet simulation

Indexed keywords

EID: 84873347543     PISSN: 1432881X     EISSN: None     Source Type: Journal    
DOI: 10.1007/s00214-013-1337-9     Document Type: Article

References (47)

1. The ITER organization. see http://www.iter.org/
2. Miyahara A, Tanabe T (1988) Graphite as plasma facing material. J Nucl Mater 155-157:49-57
3. Roth J, Tsitrone E, Loarte A, Loarer T, Counsell G, Neu R, Philipps V, Brezinsek S, Lehnen M, Coad P, Grisolia C, Schmid K, Krieger K, Kallenbach A, Lipschultz B, Doerner R, Causey R, Alimov V, Shu W, Ogorodnikova O, Kirschner A, Federici G, Kukushkin A (2009) Recent analysis of key plasma wall interactions issues for ITER. J Nucl Mater 390-391:1-9
4. Federici G, Skinner CH, Brooks JN, Coad JP, Grisolia C, Haasz AA, Hassanein A, Philipps V, Pitcher CS, Roth J, Wampler WR, Whyte DG (2001) Plasma-material interactions in current tokamaks and their implications for next step fusion reactors. Nucl Fusion 41:1967-2137
5. Samm U (2008) Plasma-wall interaction in magnetically confined fusion plasmas. Trans Fusion Sci Technol 53:223-228
6. Philipps V (2006) Plasma-wall interaction, a key issue on the way to a steady state burning fusion device. Phys Scr T123:24-32
7. Lipschultz B, Bonnin X, Counsell G, Kallenbach A, Kukushkin A, Krieger K, Leonard A, Loarte A, Neu R, Pitts RA, Rognlien T, Roth J, Skinner CH, Terry JL, Tsitrone E, Whyte D, Zweben S, Asakura N, Coster D, Doerner R, Dux R, Federici G, Fenstermacher M, Fundamenski W, Ghendrih P, Herrmann A, Hu J, Krasheninnikov S, Kirnev G, Kreter A, Kurnaev V, LaBombard B, Lisgo S, Nakano T, Ohno N, Pacher HD, Paley J, Pan Y, Pautasso G, Philipps V, Rohde V, Rudakov D, Stangeby P, Takamura S, Tanabe T, Yang Y, Zhu S (2007) Plasma-surface interaction, scrape-off layer and divertor physics: implications for ITER. Nucl Fusion 47:1189-1205
8. Tanabe T (2010) Tritium issues in plasma wall interactions. AIP Conf Proc 1237:106-121
9. Tanabe T (2006) On the possibility of ITER starting with full carbon. Fusion Eng Des 81:139-147
10. Roth J, Tsitrone E, Loarte A (2008) Plasma-wall interaction: a complex combination of surface processes critical for thermonuclear fusion. J Phys Conf Ser 100:062003. doi:10.1088/1742-6596/100/6/062003
11. Nordlund K, Salonen E, Krasheninnikov S, Keinonen J (2006) Swift chemical sputtering of covalently bonded materials. Pure Appl Chem 78:1203-1211
12. Traeskelin P, Nordlund K, Keinonen J (2006) H, He, Ne, Ar-bombardment of amorphous hydrocarbon structures. J Nucl Mater 357:1-8
13. Traeskelin P, Saresoja O, Nordlund K (2008) Molecular dynamics simulations of C2, C2H, C2H2, C2H3, C2H4, C2H5, and C2H6 bombardment of diamond (111) surfaces. J Nucl Mater 375:270-274
14. Krstic PS, Reinhold CO, Stuart SJ (2007) Chemical sputtering from amorphous carbon under bombardment by deuterium atoms and molecules. New J Phys 9:209+201-225
15. Stuart SJ, Krstic PS, Embry TA, Reinhold CO (2007) Methane production by deuterium impact at carbon surfaces. Nucl Instrum Methods Phys Res B 255:202-207
16. Marian J, Zepeda-Rutz LA, Gilmer GH, Bringa EM, Rognlien T (2006) Simulations of carbon sputtering in amorphous hydrogenated samples. Phys Scr T124:65-69
17. Alman DA, Ruzic DN (2003) Molecular dynamics calculation of carbon/hydrocarbon reflection coefficients on a hydrogenated graphite surface. J Nucl Mater 313-316:182-186
18. Ito A, Nakamura H (2006) Molecular dynamics simulation of collisions between hydrogen and graphite. J Plasma Phys 72: 805-808
19. Ito A, Nakamura H (2007) Molecular dynamics simulation of sputtering process of hydrogen and graphene sheets. Mol Simul 33:121-126
20. Ito A, Nakamura H (2008) Hydrogen isotope sputtering of graphite by molecular dynamics simulation. Thin Solid Films 516:6553-6559
21. Ito A, Nakamura H (2008) Molecular dynamics simulation of bombardment of hydrogen atoms on graphite surface. Commun Comput Phys 4:592-610
22. Ito A, Wang Y, Irle S, Morokuma K, Nakamura H (2009) Molecular dynamics simulation of hydrogen atom sputtering on the surface of graphite with defect and edge. J Nucl Mater 390-391:183-187
23. Ito A, Ohya K, Inai K, Nakamura H (2010) Dependency of tritium retention in graphite on temperature control of molecular dynamics. Contrib Plasma Phys 50:464-469
24. Ohya K, Mohara N, Inai K, Ito A, Nakamura H, Kirschner A, Borodin D (2010) Molecular dynamics and dynamic Monte Carlo studies of mixed materials and their impact on plasma wall interactions. Fusion Eng Des 85:1167-1172
25. Saito S, Ito AM, Takayama A, Kenmotsu T, Nakamura H (2011) Hybrid simulation between molecular dynamics and binary collision approximation codes for hydrogen injection into carbon materials. J Nucl Mater 415:5208-5211
26. Varga G (1999) Investigation of thermal energy atomic scattering from solid surfaces using the 3D time-dependent Schroedinger equation. Surf Sci 441:472-478
27. Balazs E, Varga G, Fuestoess L (2001) Comparison of 3D classical and quantum mechanical He scattering on Rh(311). Surf Sci 482-485:1145-1151
28. Varga G (2001) Computer simulated thermal energy atomic scattering on solid surfaces. Surf Sci 482-485:1152-1158
29. Varga G (2002) Computer simulation by the quantum mechanical time-dependent wavepacket method, especially for atom/moleculesolid-surface interaction. J Phys Condens Matter 14:6081-6107
30. Tribe L (2006) Wave packet calculations for helium scattering by a xenon monolayer. Chem Phys 327:468-473
31. Sha X, Jackson B, Lemoine D, Lepetit B (2005) Quantum studies of H atom trapping on a graphite surface. J Chem Phys 122:014709+014701-014708
32. Strang G (1968) On the construction and comparison of difference schemes. SIAM J Numer Anal 5:506-517
33. Jahnke T, Lubich C (2000) Error bounds for exponential operator splittings. BIT 40:735-744
34. Lubich C (2008) From quantum to classical molecular dynamics: reduced models and numerical analysis. European Mathematical Society (EMS), Zuerich
35. Huber SE, Mauracher A, Probst M. Permeation of low-Z atoms through carbon sheets: density functional theory study on energy barriers and deformation effects. arXiv:1201.4014v2 [physics. chem-ph]
36. Jug K, Bredow T (2004) Models for the treatment of crystalline solids and surfaces. J Comput Chem 25:1551-1567
37. Becke A (1993) Density-functional thermochemistry. III. The role of exact exchange. J Chem Phys 98:5648-5652
38. Ditchfield R, Hehre WJ, Pople JA (1971) Self-consistent molecular orbital methods. 9. Extended Gaussian-type basis for molecular-orbital studies of organic molecules. J Chem Phys 54:724-728
39. Chai J, Head-Gordon M (2008) Long-range corrected hybrid density functionals with damped atom-atom dispersion corrections. Phys Chem Chem Phys 10:6615-6620
40. Sha X, Jackson B (2002) First-principles study of the structural and energetic properties of H atoms on a graphite (0001) surface. Surf Sci 496:318-330
41. Ferro Y, Brosser C, Allouche A (2004) Quantum study of hydrogen interaction with plasma-facing graphite and boron doped graphite surfaces. Phys Scr T108:76-79
42. Ferro Y, Jelea A, Marinelli F, Brosset C, Allouche A (2005) Density functional theory and molecular dynamics studies of hydrogen interaction with plasma-facing graphite surfaces and the impact of boron doping. J Nucl Mater 337-339:897-901
43. Jeloaica L, Sidis V (1999) DFT investigation of the adsorption of atomic hydrogen on a cluster-model graphite surface. Chem Phys Lett 300:157-162
44. Zecho T, Guettler A, Sha X, Jackson B, Kueppers J (2002) Adsorption of hydrogen and deuterium atoms on the (0001) graphite surface. J Chem Phys 117:8486-8492
45. 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 JA Jr, 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 O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2009) Gaussian 09, Revision A.1. Gaussian, Inc., Wallingford, CT
46. Kayanuma M, Ikeshoji T, Ogawa H (2011) Theoretical study of hydrogen chemisorption to nitrogen-substituted graphene-like compounds. Bull Chem Soc Jpn 84:52-57
47. Ehemann RC, Krstic PS, Dadras J, Kent PRC, Jakowski J (2012) Detection of hydrogen using graphene. Nanoscale Res Lett 7:198+191-114