Optically Activated Functionalization Reactions in Si Quantum Dots

Journal of the American Chemical Society

Volumn 125, Issue 49, 2003, Pages 15243-15249

  Reboredo, Fernando A ^a   Schwegler, Eric ^a   Galli, Giulia ^a  

^a LAWRENCE LIVERMORE NATIONAL LABORATORY   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

ENERGY BARRIERS;

CHEMICAL BONDS; CHEMICAL RELAXATION; HYDROCARBONS; OLEFINS; PARAMAGNETIC RESONANCE;

SILICON;

ALKENE; ALKYNE; HYDROCARBON; SILICON;

AB INITIO CALCULATION; ABSORPTION; ARTICLE; CALCULATION; ELECTRON SPIN RESONANCE; LIGHT; PHOTON; QUANTUM CHEMISTRY; QUANTUM MECHANICS;

EID: 0344667426     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja035254+     Document Type: Article

References (34)

1. Schmedake, T. A.; F. Cunin, F.; Link, J. R.; Sailor, M. J. Adv. Mater. 2002, 14, 1270-1272 and references therein.
2. Sohn, H.; Létant, S.; Sailor, J. M.; Trogler, W. C. J. Am. Chem. Soc. 2000, 122, 5399-5400.
3. Dancil, K.-P. S.; Greiner, D. P.; Sailor, M. J. J. Am. Chem. Soc. 1999, 121, 7925-7930.
4. Stewart, M. P.; Buriak, J. M. J. Am. Chem. Soc. 2001, 123, 7821-7830.
5. Bruchez, M.; Moronne, M.; Gin, P.; Weiss, S.; Alivisatos, A. P. Science 1998, 281, 2013-2016.
6. Chan, W. C. W.; Nie, S. M. Science 1998, 281, 2016-2018.
7. Baldwin, R. K.; Pettigrew, K. A.; Garno, J. C.; Power, P. P.; Liu, G.-Y. ; Kauzlarich, S. M. J. Am. Chem. Soc. 2002, 124, 1150-1151.
8. Holmes, J. D.; Ziegler, K. J.; Doty, R. C., Pell, L. E.; Johnston, K. P. ; Korgel, B. A. J. Am. Chem. Soc. 2001, 123, 3743-3748.
9. Stewart, M. P.; Buriak, J. M. Comments Inorg. Chem. 2002, 23, 179-203.
10. Bent, S. F. Surf. Sci. 2002, 500, 879-903.
11. Allan, G.; Delerue, C.; Lannoo, M. Phys. Rev. Lett. 1996, 76, 2961-2964.
12. Perdew, J. P.; Burke, K.; Ernzerholf, M. Phys. Rev. Lett. 1996, 77, 3865-3868.
13. Gunnarsson, O.; Lundqvist, B. L. Phys. Rev. B 1976, 13, 4274, Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989; p 205.
14. Gunnarsson, O.; Lundqvist, B. L. Phys. Rev. B 1976, 13, 4274, Parr, R. G.; Yang, W. Density-Functional Theory of Atoms and Molecules; Oxford University Press: New York, 1989; p 205.
15. Most of our DFT calculations were carried out using a parallel first principles molecular dynamics general pourpose code, GP 1.14.1 (F. Gygi, LLNL 1999-2001).
16. Troullier, N.; Martins, J. L. Phys. Rev. B 1991, 43, 1993-2006.
17. This was necessary to avoid possible dipole-dipole interactions of polarized bonds as well as to avoid quantum overlap between neighboring supercells.
18. Becke, A. D. J. Chem. Phys. 1993, 98, 5648-5652.
19. Frisch, M. J.; Trucks, G. W.; Schlegel, H. B.; Scuseria, G. E.; Robb, M. A.; Cheeseman, J. R.; Zakrzewski, V. G.; Montgomery, J. A., Jr.; Stratmann, R. E.; Burant, J. C.; Dapprich, S.; Millam, J. M.; Daniels, A. D.; Kudin, K. N.; Strain, M. C.; Farkas, O.; Tomasi, J.; Barone, V.; Cossi, M.; Cammi, R.: Mennucci, B.; Pomelli, C.; Adamo, C.; Clifford, S.; Ochterski, J.; Petersson, G. A.; Ayala, P. Y.; Cui, Q.; Morokuma, K.; Malick, D. K.; Rabuck, A. D.; Raghavachari, K.; Foresman, J. B.; Cioslowski, J.; Ortiz, J. V.; Baboul, A. G.; Stefanov, B. B.; Liu, G.; Liashenko, A.; Piskorz, P.; Komaromi, I.; Gomperts, R.; Martin, R. L.; Fox, D. J.; Keith, T.; Al-Laham, M. A.; Peng, C. Y.; Nanayakkara, A.; Gonzalez, C.; Challacombe, M.; Gill, P. M. W.; Johnson, B.; Chen, W.; Wong, M. W.; Andres, J. L.; Gonzalez, C.; Head-Gordon, M.; Replogle, E. S.; Pople, J. A. Gaussian 98, revision A.7; Gaussian Inc.: Pittsburgh, PA, 1998.
20. Ögüt, S.; Chelikowsky J.; Louie S. Phys. Rev. Lett. 1997, 79, 1770-1773.
21. Godby, R. W.; White, I. D. Phys. Rev. Lett. 1998, 80, 3161.
22. Franceschetti, A.; Wang, L. W.; Zunger, A. Phys. Rev. Lett. 1999, 83, 1269.
23. Henkelman, G.; Jóhannesson, G.; Jónsson, H. In Theoretical Methods in Condensed Phase Chemistry; Schwartz, S. D., Ed.; Progress on Theoretical Chemistry and Physics; Kluwer Academic Publishers: New York, NY, 2000.
24. Jensen, F. Introduction to Computational Chemistry; John Willey & Sons: Chichester, U.K., 1999; Section 14.5.9.
25. Puzder, A.; Williamson A. J.; Reboredo, F. A.; Galli, G. Phys. Rev. Lett. 2003, 91, 157405.
26. Mitas, L.; Therrien, J.; Twesten, R.; Berlomoin, G.; Nayfeh, M. H. Appl. Phys. Lett. 2001, 78. 1918-1920.
27. Vasiliev, I.; Martin, R. M. Phys. Status Solidi B 2002, 233, 5-9.
28. Northrup, J. E. Phys. Rev. B 1991, 44, 1419-1422 and references therein.
29. The error in the determination of the energy barriers is a result of the fact that the symmetry of the ethane molecule is broken at the transition which gives rise to a very flat energy surface at the transition point which hinders the precise determination of the energy barrier.
30. Reboredo, F. A.; Franceschetti, A.; Zunger, A. Phys. Rev. B 2000, 61. 13073-13087.
31. Grossman, J. C.; Mitas, L. Phys. Rev. Lett. 1997, 79, 4353-4356.
32. Williamson, A. J.; Grossman, J. C.; Hood, R. Q.; Puzder, A.; Galli, G. Phys. Rev. Lett. 2002, 89, 196803.
33. Puzder, A.; Williamson, A. J.; Grossman, J. C.; Galli, G. Phys. Rev. Lett. 2002, 88, 097401.
34. Nozik, A. J.; Mićić, O. I. MRS Bull. 1998, 23, 24-30.