First-principles theoretical analysis of pure and hydrogenated crystalline carbon phases and nanostructures

Chemical Physics Letters

Volumn 474, Issue 1-3, 2009, Pages 168-174

  Singh, Tejinder ^a   Behr, Michael J ^b   Aydil, Eray S ^b   Maroudas, Dimitrios ^a  

^a University of Massachusetts   (United States)

^b University of Minnesota   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

BODY-CENTERED-CUBIC; CARBON LATTICES; CARBON NANOCRYSTALS; CARBON PHASE; CARBON PHASIS; CRYSTALLINE PHASIS; CUBIC PHASE; FACE-CENTERED CUBIC PHASE; FIRST-PRINCIPLES; FIRST-PRINCIPLES DENSITY FUNCTIONAL THEORIES; HYDROGENATED CARBONS; INTERSTITIAL HYDROGENS; LATTICE PARAMETERS;

CRYSTALLINE MATERIALS; HYDROGEN; HYDROGENATION; SOLID STATE PHYSICS;

DENSITY FUNCTIONAL THEORY;

EID: 65549154019     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.04.048     Document Type: Article

References (31)

1. Bundy F.P., and Kasper J.S. J. Chem. Phys. 46 (1967) 3437
2. Frondel C., and Marvin U.B. Nature 214 (1967) 587
3. Shenderova O.A., Zhirnov V.V., and Brenner D.W. Crit. Rev. Solid State Mater. Sci. 27 (2002) 227
4. Kroto H.W., Heath J.R., O'Brien S.C., Curl R.F., and Smalley R.E. Nature 318 (1985) 162
5. Iijima S. Nature 354 (1991) 56
6. Hirai H., and Kondo K.I. Science 253 (1991) 772
7. Vora H., and Moravec T.J. J. Appl. Phys. 52 (1981) 6151
8. Cowley J.M., Mani R.C., Sunkara M.K., O'Keeffe M., and Bonneau C. Chem. Mater. 16 (2004) 4905
9. Jarkov S.M., Titarenko Y.N., and Churilov G.N. Carbon 36 (1998) 595
10. Wen B., Zhao J.J., and Li T.J. Int. Mater. Rev. 52 (2007) 131
11. Konyashin I., Zern A., Mayer J., Aldinger F., Babaev V., Khvostov V., and Guseva M. Diamond Rel. Mater. 10 (2001) 99
12. R.W. Siegel, E. Hu, M.C. Rocco, in: Proceedings WTEC Workshop Report, 1997.
13. Sriraman S., Agarwal S., Aydil E.S., and Maroudas D. Nature 418 (2002) 62
14. Olson D.S., Kelly M.A., Kapoor S., and Hagstrom S.B. J. Appl. Phys. 74 (1993) 5167
15. Mani R.C., Pavel I., and Aydil E.S. J. Appl. Phys. 102 (2007) 043305
16. Matyushenko N.N., Strelnitsky V.E., and Gusev V.A. Kristallografiya 26 (1981) 484
17. Peng J.L., Bursill L.A., Jiang B., Orwa J.O., and Prawer S. Philos. Mag. B 81 (2001) 2071
18. Prawer S., Peng J.L., Orwa J.O., McCallum J.C., Jamieson D.N., and Bursill L.A. Phys. Rev. B 62 (2000) R16360
19. Perdew J.P., Burke K., and Ernzerhof M. Phys. Rev. Lett. 77 (1996) 3865
20. Payne M.C., Teter M.P., Allan D.C., Arias T.A., and Joannopoulos J.D. Rev. Mod. Phys. 64 (1992) 1045
21. Vanderbilt D. Phys. Rev. B 41 (1990) 7892
22. Kresse G., and Furthmuller J. Phys. Rev. B 54 (1996) 11169
23. Matyushenko N.N., Strelnitskii V.E., and Gusev V.A. JETP Lett. 30 (1979) 199
24. Johnston R.L., and Hoffmann R. J. Am. Chem. Soc. 111 (1989) 810
25. Elgoresy A., and Donnay G. Science 161 (1968) 363
26. Bucknum M.J., Pickard C.J., Stamatin I., and Castro E.A. J. Theor. Comput. Chem. 5 (2006) 175
27. van de Walle C.G. Phys. Rev. B 49 (1994) 4579
28. Valipa M.S., Sriraman S., Aydil E.S., and Maroudas D. J. Appl. Phys. 100 (2006) 053515
29. Hirai H., Kondo K., and Sugiura H. Appl. Phys. Lett. 61 (1992) 414
30. Pickard C.J., Milman V., and Winkler B. Diamond Rel. Mater. 10 (2001) 2225
31. Bucknum M.J., Stamatin I., and Castro E.A. Mol. Phys. 103 (2005) 2707