Fluorine modification of the surface of diamondoids: A time-dependent density functional study

Journal of Physical Chemistry C

Volumn 118, Issue 8, 2014, Pages 4410-4415

  Szilvási, Tibor ^a   Gali, Adam ^a,b  

^a BUDAPEST UNIVERSITY OF TECHNOLOGY AND ECONOMICS   (Hungary)

^b INSTITUTE OF EXPERIMENTAL MEDICINE   (Hungary)

Author keywords

[No Author keywords available]

Indexed keywords

DIAMONDOIDS; FLUORINATED SURFACE; FLUORINE MODIFICATIONS; LOWEST UNOCCUPIED MOLECULAR ORBITAL; NITROGEN-VACANCY CENTER; PARTIAL FLUORINATIONS; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TIME-DEPENDENT DENSITY;

FLUORINATION; HALOGENATION; MOLECULAR ORBITALS; NANODIAMONDS;

FLUORINE;

EID: 84896870688     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp410290w     Document Type: Article

References (29)

1. Dahl, J. E.; Liu, S. G.; Carlson, R. M. K. Isolation and Structure of Higher Diamondoids, Nanometer-Sized Diamond Molecules Science 2003, 299, 96-99 (Pubitemid 36042408)
2. 30) Angew. Chem., Int. Ed. 2003, 42, 2040-2044 (Pubitemid 36604344)
3. Dahl, J. E. P.; Moldowan, J. M.; Wei, Z.; Lipton, P. A.; Denisevich, P.; Gat, R.; Liu, S.; Schreiner, P. R.; Carlson, R. M. K. Synthesis of Higher Diamondoids and Implications for Their Formation in Petroleum Angew. Chem., Int. Ed. 2010, 49, 9881-9885
4. Schwertfeger, H.; Fokin, A. A.; Schreiner, P. R. Diamonds are a Chemist's Best Friend: Diamondoid Chemistry Beyond Adamantane Angew. Chem., Int. Ed. 2008, 47, 1022-1036 (Pubitemid 351204395)
5. Childress, L.; Gurudev Dutt, M. V.; Taylor, J. M.; Zibrov, A. S.; Jelezko, F.; Wrachtrup, J.; Hemmer, P. R.; Lukin, M. D. Coherent Dynamics of Coupled Electron and Nuclear Spin Qubits in Diamond Science 2006, 314, 281-285 (Pubitemid 44571969)
6. Gurudev Dutt, M. V.; Childress, L.; Jiang, L.; Togan, E.; Maze, J.; Jelezko, F.; Zibrov, A. S.; Hemmer, P. R.; Lukin, M. D. Quantum Register Based on Individual Electronic and Nuclear Spin Qubits in Diamond Science 2007, 316, 1312-1316 (Pubitemid 46871647)
7. Neumann, P.; Mizuochi, N.; Rempp, F.; Hemmer, P.; Watanabe, H.; Yamasaki, S.; Jacques, V.; Gaebel, T.; Jelezko, F.; Wrachtrup, J. Multipartite Entanglement Among Single Spins in Diamond Science 2008, 320, 1326-1329 (Pubitemid 351929466)
8. Togan, E.; Chu, Y.; Trifonov, A. S.; Jiang, L.; Maze, J.; Childress, L.; Gurudev Dutt, M. V.; Sørensen, A. S.; Hemmer, P. R.; Zibrov, A. S.; Lukin, M. D. Quantum Entanglement between an Optical Photon and a Solid-State Spin Qubit Nature 2009, 466, 730-735
9. Neumann, P.; Jakobi, I.; Dolde, F.; Burk, C.; Reuter, R.; Waldherr, G.; Honert, J.; Wolf, T.; Brunner, A.; Shim, J. H.; Wrachtrup, J. High-Precision Nanoscale Temperature Sensing Using Single Defects in Diamond Nano Lett. 2013, 13, 2738-2742
10. Kucsko, G.; Maurer, P. C.; Yao, N. Y.; Kubo, M.; Noh, H. J.; Lo, P. K.; Park, H.; Lukin, M. D. Nanometre-Scale Thermometry in a Living Cell Nature 2013, 500, 54-59
11. Petráková, V.; Taylor, A.; Kratochvílová, I.; Fendrych, F.; Vacík, J.; Kucka, J.; Štursa, J.; Cígler, P.; Ledvina, M.; Fišerová, A. Luminescence of Nanodiamond Driven by Atomic Functionalization: Towards Novel Detection Principles Adv. Funct. Mater 2012, 22, 812-819
12. Havlik, J.; Petrakova, V.; Rehor, I.; Petrak, V.; Gulka, M.; Stursa, J.; Kucka, J.; Ralis, J.; Rendler, T.; Lee, S.-Y. Boosting Nanodiamond Fluorescence: Towards Development of Brighter Probes Nanoscale 2013, 5, 3208-3211
13. Vörös, M.; Demjén, T.; Szilvási, T.; Gali, A. Tuning the Optical Gap of Nanometer-Size Diamond Cages by Sulfurization: A Time-Dependent Density Functional Study Phys. Rev. Lett. 2012, 108, 267401
14. Rander, T.; Staiger, M.; Richter, R.; Zimmermann, T.; Landt, L.; Wolter, D.; Dahl, J. E. P.; Carlson, R. M. K.; Tkachenko, B. A.; Fokina, N. A. Electronic Structure Tuning of Diamondoids through Functionalization J. Chem. Phys. 2013, 138, 024310
15. 12 J. Am. Chem. Soc. 2006, 128, 15793-15798
16. Schwertfeger, H.; Würtele, C.; Hausmann, H.; Dahl, J. E. P.; Carlson, R. M. K.; Fokin, A. A.; Schreiner, P. R. Selective Preparation of Diamondoid Fluorides Adv. Synth. Catal. 2009, 351, 1041-1054
17. Moore, R. E.; Driscoll, G. L. Synthesis of Perfluoroalkyladamantanes J. Org. Chem. 1978, 43, 4978-4980
18. Robertson, G.; Liu, E. K. S.; Lagow, R. J. Synthesis of Perfluoroadamantane Compounds by Direct Fluorination J. Org. Chem. 1978, 43, 4981-4983
19. Lai, L.; Barnard, A. S. Modeling the Thermostability of Surface Functionalisation by Oxygen, Hydroxyl, and Water on Nanodiamonds Nanoscale 2011, 3, 2566-2575
20. Lai, L.; Barnard, A. S. Surface Phase Diagram and Thermodynamic Stability of Functionalisation of Nanodiamonds J. Mater. Chem. 2012, 22, 16774-16780
21. Drummond, N. D.; Williamson, A. J.; Needs, R. J.; Galli, G. Electron Emission from Diamondoids: A Diffusion Quantum Monte Carlo Study Phys. Rev. Lett. 2005, 95, 096801
22. Jiang, J.; Sun, L.; Gao, B.; Wu, Z.; Lu, W.; Yang, J.; Luo, Y. Structure Dependent Quantum Confinement Effect in Hydrogen-Terminated Nanodiamond Clusters J. Appl. Phys. 2010, 108, 094303
23. Perdew, J. P.; Burke, K.; Ernzerhof, M. Generalized Gradient Approximation Made Simple Phys. Rev. Lett. 1996, 77, 3865-3868 (Pubitemid 126631804)
24. Weigend, F.; Ahlrichs, R. Balanced Basis Sets of Split Valence, Triple Zeta Valence and Quadruple Zeta Valence Quality for H to Rn: Design and Assessment of Accuracy Phys. Chem. Chem. Phys. 2005, 7, 3297-3305 (Pubitemid 41412231)
25. Vörös, M.; Gali, A. Optical Absorption of Diamond Nanocrystals from Ab Initio Density-Functional Calculations Phys. Rev. B 2009, 80, 161411
26. Hargittai, I.; Brunvoll, J.; Sonoda, T.; Abe, T.; Baba, H. Molecular Structure of Perfluoroadamantane from Gas-Phase Electron Diffraction J. Mol. Struct. 1998, 445, 55-58 (Pubitemid 28202845)
27. Adamo, C.; Barone, V. Toward Reliable Density Functional Methods without Adjustable Parameters: The PBE0 Model J. Chem. Phys. 1999, 110, 6158-6170
28. Kendall, R. A.; Dunning, T. H.; Harrison, R. J. Electron Affinities of the First-Row Atoms Revisited. Systematic Basis Sets and Wave Functions J. Chem. Phys. 1992, 96, 6796-6806
29. Ahlrichs, R.; Bar, M.; Hasel, M.; Horn, H.; Kolmel, C. Electronic Structure Calculations on Workstation Computers: The Program System Turbomole Chem. Phys. Lett. 1989, 162, 165-169