Reconstruction of the (011) surface on α-quartz: A semiclassical ab initio molecular dynamics study

International Journal of Quantum Chemistry

Volumn 109, Issue 1, 2009, Pages 50-64

  Lopes, Pedro E M ^a,b   Demchuk, Eugene ^a,c,d   Mackerell Jr , Alexander D ^b  

^a NATIONAL INSTITUTE FOR OCCUPATIONAL SAFETY AND HEALTH   (United States)

^b UNIVERSITY OF MARYLAND SCHOOL OF PHARMACY   (United States)

^c AGENCY FOR TOXIC SUBSTANCES AND DISEASE REGISTRY   (United States)

^d WEST VIRGINIA UNIVERSITY   (United States)

Author keywords

Density functional theory; Molecular dynamics; Quartz; Silica toxicity; Silicosis; Surfaces

Indexed keywords

AB INITIO MOLECULAR DYNAMICS; AB INITIO MOLECULAR DYNAMICS SIMULATIONS; CROSSING POINTS; CRYSTALLINE SILICAS; DENSITY OF STATES; FUSED RINGS; HYPERVALENT SILICONS; OXYGEN ATOMS; PENTA COORDINATED; PENTACOORDINATED SILICONS; PRISTINE SURFACES; QUARTZ CRYSTALS; REACTION PATHS; RECONSTRUCTED SURFACES; SILICON ATOMS; SILICOSIS; SINGLET TRANSITIONS; STABILITY ANALYSES; UNPAIRED ELECTRONS;

ATOMIC PHYSICS; ATOMS; COMPUTATIONAL GEOMETRY; CRYSTAL ATOMIC STRUCTURE; DYNAMICS; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; MOLECULAR DYNAMICS; NONMETALS; OXIDE MINERALS; OXIDES; OXYGEN; POTENTIAL ENERGY; POTENTIAL ENERGY SURFACES; QUANTUM CHEMISTRY; QUARTZ; REACTION KINETICS; REPAIR; RESTORATION; SEMICONDUCTING SILICON COMPOUNDS; SILICA; SILICON COMPOUNDS; TOXICITY;

DENSITY FUNCTIONAL THEORY;

EID: 58149262865     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.21726     Document Type: Article

References (49)

1. Helms, D. L. Elements of Physical Geology; Ronald: New York, 1969.
2. Morey, G. W. The Properties of Glass; Reinhold: New York, 1954.
3. Desurvire, E. Phys Today 1994, 47, 20.
4. 2 Interface; Plenum: New York, 1988.
5. National Institute for Occupational Safety and Health (NIOSH): Hazard Review: Health Effects of Occupational Exposure to Respirable Crystalline Silica. DHHS (NIOSH.) Publication No. 2002-129, 2002. Available at http://www.cdc.gov/niosh/02-129A.html.
6. Parks, C. G.; Conrad, K.; Cooper, G. S. Environ Health Perspect 1999, 107, 793.
7. Steen, V. D. Curr Opin Rheumatol 1999, 11, 490.
8. International Agency for Research on Cancer (IARC): "Silica, Some Silicates, Coal Dust and para-Aramid Fibrils." IARC Monographs on the Evaluation of the Carcinogenic Risk of Chemical to Humans. Vol. 68, 1997. Available at http://monographs.ieac.fr/ENG/Monographs/vol68/volume68.pdf.
9. Selassie, C. D.; Garg, R.; Kapur, S.; Kurup, A.; Verma, R. P.; Mekapati, S. B.; Hansen, C. Chem Rev 2002, 102, 2585.
10. Fubini, B. Environ Health Perspect 1997, 105, 1013.
11. Murashov, V. V.; Harper, M.; Demchuk, E. J Occup Environ Hyg 2006, 3, 718.
12. Murashov, V. V.; Demchuk, E. J Phys Chem B 2005, 109, 10835.
13. Hasegawa, M.; Ogata, T.; Sato, M. Powder Technol 1995, 85, 269.
14. Fubini, B. In The Surface Properties of Silicas; Legrand, A. P., Ed.; Wiley: New York, 1998; p 415-464.
15. Schrader, R.; Wissing, R.; Kubsch, H. Z Anorg Allg Chem. 1969, 365, 191.
16. Hochstrasser, G.; Antoni, J. F. Surf Sci 1972, 32, 644.
17. Murashov, V. J Mol Struct 2003, 650, 141.
18. Fubini, B. In Fiber Toxicology; Warheit, D. B., Ed.; Academic Press: San Diego CA, 1993; p 229.
19. Hochella, M. F. In Reviews in Mineralogy; Guthrie, G. D.; Mossman, B. T., Eds.; Book Crafters: Chelsea, MI, 1993; p 275.
20. Fubini, B.; Arean, C. O. Chem Soc Rev 1999, 28, 373.
21. Dalal, N. S.; Newman, J.; Pack, D.; Leonard, S.; Vallyathan, V. Free Radic Biol Med 1995, 18, 11.
22. Castranova, V.; Dalal, N. S.; Vallyathan, V. In Silica and Silica-Induced Lung Diseases; Castranova, V.; Vallyathan, V.; Wallace, W. E., Eds.; CRC Press: Boca Raton, FL, 1996; p 91-105.
23. Aronova, G. V.; Velichkovskii, B. T.; Katsnel'son, B. A.; Belobragina, G. V.; Starkov, P. S.; Bezzabotnova, L. V. Gig Sanit 1967, 32, 12.
24. Vallyathan, V.; Kang, J. H.; Vandyke, K.; Dalal, N. S.; Castranova, V. J Toxicol Environ Health 1991, 33, 303.
25. Dolgner, R.; Brockhaus, A.; Schlipkoeter, H. W. Grundfragen Silikoseforsch 1963, 6, 213.
26. Aronova, G. V.; Velichkovskii, B. T.; Zykova, V. A.; El'nichnykh, L. N. Gig Tr Prof Zabol 1987, 12, 24.
27. Fubini, B.; Bolls, V.; Cavenago, A.; Volante, M. Scand J Work Environ Health 1995, 21 (Suppl. 2), 9.
28. Pandurangi, R. S.; Seehra, M. S.; Razzaboni, B. L.; Bolsaitis, P. Environ Health Perspect 1990, 86, 327.
29. Rignanese, G. M.; De Vita, A.; Charlier, J. C.; Gonze, X.; Car, R. Phys Rev B 2000, 61, 13250.
30. Narayanasamy, J.; Kubicki, J. D. J Phys Chem. B 2005, 109, 21796.
31. He, Y.; Cao, C.; Wan, Y. X.; Cheng, H. P. J Chem Phys 2006, 124, 024722.
32. Goumans, T. P. M.; Wander, A.; Brown, W. A.; Catlow, C. R. A. Phys Chem Chem. Phys 2007, 9, 2146.
33. Murashov, V. V.; Demchuk, E. Surf Sci 2005, 595, 6.
34. Soler, J. M.; Artacho, E.; Gale, J. D.; Garcia, A.; Junquera, J.; Ordejon, P.; Sanchez-Portal, D. J Phys Condens Matter 2002, 14, 2745.
35. Hohenberg, P.; Kohn, W. Phys Rev B 1964, 136, 864.
36. Kohn, W.; Sham, L. J. Phys Rev A 1965, 140, 1133.
37. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1996, 77, 3865.
38. Perdew, J. P.; Burke, K.; Ernzerhof, M. Phys Rev Lett 1997, 78, 1396.
39. Troullier, N.; Martins, J. L. Phys Rev B 1991, 43, 1993.
40. Darvesh, K. V.; Boyd, R. J. J Chem Phys 1987, 87, 5329.
41. Vandegoor, G.; Freyhardt, C. C.; Behrens, P. Z. Anorg Allg Chem 1995, 621, 311.
42. Herreros, B.; Barr, T. L.; Barrie, P. J.; Klinowski, J. J Phys Chem 1994, 98, 4570.
43. Holmes, R. R. Chem Rev 1996, 96, 927.
44. Toplis, M. J.; Dingwell, D. B.; Lenci, T. Geochim Cosmochim Acta 1997, 61, 2605.
45. Stebbins, J. F.; Xu, Z. Nature 1997, 390, 60.
46. Stebbins, J. F.; Oglesby, J. V.; Kroeker, S. Am Mineral 2001, 86, 1307.
47. Szabo, A.; Ostlund, N. S. Modern Quantum Chemistry: Introduction to Advanced Electronic Structure Theory; Dover Publications: Mineola, New York, 1996.
48. Hoffmann, R. Solids and Surfaces: A Chemist's View of Bonding in Extended Structures; VCH: New York, 1988.
49. Koch, W.; Holthausen, M. C. A Chemist's Guide to Density Functional Theory, 2nd ed.; Wiley-VCH: Weinheim, 2001.