Rattling motion of alkali metal ions through the cavities of model compounds of graphyne and graphdiyne

Journal of Physical Chemistry A

Volumn 117, Issue 36, 2013, Pages 8632-8641

  Chandra Shekar, S ^a   Swathi, R S ^a  

^a INDIAN INSTITUTE OF SCIENCE EDUCATION AND RESEARCH   (India)

Author keywords

[No Author keywords available]

Indexed keywords

BINDING ENERGY; CHEMICAL ANALYSIS; CHEMICAL SHIFT; METAL IONS; METALS; MOLECULAR ORBITALS;

DISCRETE VARIABLE REPRESENTATION; DOUBLE-WELL POTENTIAL; ELECTRON COUNT; ELECTROSTATIC POTENTIALS; NEGATIVE REGIONS; NEUTRAL COMPLEXES; ONE-DIMENSIONAL MOTIONS; RATTLING MOTION;

LITHIUM COMPOUNDS;

EID: 84884302484     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp402896v     Document Type: Article

References (52)

1. Maheshwari, S.; Chakraborty, D.; Sathyamurthy, N. Possibility of Proton Motion through Buckminsterfullerene Chem. Phys. Lett. 1999, 315, 181-186
2. Das, B.; Sebastian, K. L. Through Ring Umbrella Inversion of a Molecular Rattle Chem. Phys. Lett. 2002, 365, 320-326
3. Feynman, R. P.; Leighton, R. B.; Sands, M. The Feynman Lectures on Physics; Narosa Publishing House: New Delhi, 1998; Vol. 3.
4. Bernath, P. F., Ed.; Spectra of Atoms and Molecules; Oxford University Press: Oxford, U.K., 2005.
5. Shresth, R. S.; Manickavasagam, R.; Mahapatra, S.; Sathyamurthy, N. Possibility of Proton Oscillations through the Benzene Ring Curr. Sci. 1996, 71, 49-50
6. Kottas, G. S.; Clarke, L. I.; Horinek, D.; Michl, J. Artificial Molecular Rotors Chem. Rev. 2005, 105, 1281-1376
7. Lu, Y.; Liu, Y.; Li, H.; Zhu, X.; Liu, H.; Zhu, W. Energetic Effects between Halogen Bonds and Anion-π or Lone Pair-π Interactions: A Theoretical Study J. Phys. Chem. A 2012, 116, 2591-2597
8. Shen, Y.; Chen, C.-F. Helicenes: Synthesis and Applications Chem. Rev. 2012, 112, 1463-1535
9. Mandeltort, L.; Choudhury, P.; Johnson, J. K.; Yates, J. T. Reaction of the Basal Plane of Graphite with Methyl Radical J. Phys. Chem. Lett. 2012, 3, 1680-1683
10. Klippenstein, S. J.; Yang, C. N. Density Functional Theory Prediction for the Binding of Transition Metal Cations to π Systems: From Acetylene to Coronene and Tribenzocyclyne Int. J. Mass Spectrom. 2000, 201, 253-267
11. Cowley, A. H., Ed.; Inorganic Syntheses; John Wiley and Sons Inc.: New York, 1997.
12. Jiang, D.; Cooper, V. R.; Dai, S. Porous Graphene as the Ultimate Membrane for Gas Separation Nano Lett. 2009, 9, 4019-4024
13. Cabria, I.; Lopez, M. J.; Alonso, J. A. Enhancement of Hydrogen Physisorption on Graphene and Carbon Nanotubes by Li Doping J. Chem. Phys. 2005, 123, 204721
14. Yao, F.; Gunes, F.; Ta, H. Q.; Lee, S. M.; Chae, S. J.; Sheem, K. Y.; Cojocaru, C. S.; Xie, S. S.; Lee, Y. H. Diffusion Mechanism of Lithium Ion through Basal Plane of Layered Graphene J. Am. Chem. Soc. 2012, 134, 8646-8654
15. Schrier, J.; McClain, J. Thermally-Driven Isotope Separation Across Nanoporous Graphene Chem. Phys. Lett. 2012, 521, 118-124
16. Cohen-Tanugi, D. H.; Grossman, J. C. Water Desalination Across Nanoporous Graphene Nano Lett. 2012, 12, 3602-3608
17. Zhao, M.; Xia, Y.; Mei, L. Diffusion and Condensation of Lithium Atoms in Single-Walled Carbon Nanotubes Phys. Rev. B 2005, 71, 165413
18. + Ion on Graphene: A DFT Study Appl. Surf. Sci. 2011, 258, 1651-1655
19. Zhang, H.; Smith, S. C.; Nanbu, S.; Nakamura, H. Quantum Mechanical Study of Atomic Hydrogen Interaction with a Fluorinated Boron-Substituted Coronene Radical J. Phys.: Condens. Matter 2009, 21, 144209-8
20. Ven, A. V.; Bhattacharya, J.; Belak, A. A. Understanding Li Diffusion in Li-Intercalation Compounds Acc. Chem. Res. 2013, 46, 1216-1225
21. Rana, K.; Kucukayan-Dogu, G.; Sen, H. S.; Boothroyd, C.; Gulseren, O.; Bengu, E. Analysis of Charge Transfer for in Situ Li Intercalated Carbon Nanotubes J. Phys. Chem. C 2012, 116, 11364-11369
22. Jin, K.-H.; Choi, S.-M.; Jhi, S.-H. Crossover in the Adsorption Properties of Alkali Metals on Graphene Phys. Rev. B 2010, 82, 033414-4
23. Sint, K.; Wang, B.; Kral, P. Selective Ion Passage through Functionalized Graphene Nanopores J. Am. Chem. Soc. 2008, 130, 16448-16449
24. Valencia, F.; Romero, A. H.; Ancilotto, F.; Silverstrelli, P. L. Lithium Adsorption on Graphite from Density Functional Theory Calculations J. Phys. Chem. B 2006, 110, 14832-14841
25. Chan, K. T.; Neaton, J. B.; Cohen, M. L. First-Principles Study of Metal Adatom Adsorption on Graphene Phys. Rev. B 2008, 77, 235430
26. Hauser, A. W.; Schrier, J.; Schwerdtfeger, P. Helium Tunneling through Nitrogen-Functionalized Graphene Pores: Pressure- and Temperature-Driven Approaches to Isotope Separation J. Phys. Chem. C 2012, 116, 10819-10827
27. Schrier, J. Helium Separation Using Porous Graphene Membranes J. Phys. Chem. Lett. 2010, 1, 2284-2287
28. 4He Separation J. Phys. Chem. Lett. 2012, 3, 209-213
29. Leenaerts, O.; Partoens, B.; Peeters, F. M. Graphene: A Perfect Nanoballoon Appl. Phys. Lett. 2008, 93, 193107
30. 2 and sp Atoms J. Chem. Phys. 1987, 87, 6687-6699
31. Narita, N.; Nagai, S.; Suzuki, S.; Nakao, K. Electronic Structure of Three-Dimensional Graphyne Phys. Rev. B 2000, 62, 11146-11151
32. Kehoe, J. M.; Kiley, J. H.; English, J. J.; Johnson, C. A.; Petersen, R. C.; Haley, M. M. Carbon Networks Based on Dehydrobenzoannulenes. 3. Synthesis of Graphyne Substructures Org. Lett. 2000, 2, 969-972
33. Narita, N.; Nagai, S.; Suzuki, S.; Nakao, K. Optimized Geometries and Electronic Structures of Graphyne and Its Family Phys. Rev. B 1998, 58, 11009-11014
34. Haley, M. M. Synthesis and Properties of Annulenic Subunits of Graphyne and Graphdiyne Nanoarchitectures Pure Appl. Chem. 2008, 80, 519-532
35. Guo, Y.; Jiang, K.; Xu, B.; Xia, Y.; Yin, J.; Liu, Z. Remarkable Hydrogen Storage Capacity in Li-Decorated Graphyne: Theoretical Predication J. Phys. Chem. C 2012, 116, 13837-13841
36. 2 Hybridized Carbon Network: The Case of Graphyne J. Phys. Chem. C 2011, 115, 8845-8850
37. Johnson, C. A.; Lu, Y.; Haley, M. M. Carbon Networks Based on Benzocyclynes. 6. Synthesis of Graphyne Substructures via Directed Alkyne Metathesis Org. Lett. 2007, 9, 3725-3728
38. Dunbar, R. C.; Uechi, G. T.; Solooki, D.; Tessier, C. A.; Youngs, W.; Asamoto, B. Reactions of Gas-Phase Atomic Metal Ions with the Macrocyclic Ligand Tribenzocyclotriyne J. Am. Chem. Soc. 1993, 115, 12477-12482
39. 14 Ring Phys. Chem. Chem. Phys. 2007, 9, 127-130
40. 20) by [2 + 2] Cycloreversion of Propellane-Annelated Dehydroannulenes Angew. Chem., Int. Ed. 1996, 35, 1800-1802
41. 4 n +2 Carbon Rings: Aromatic Versus Dimerized Structures Phys. Rev. Lett. 2000, 85, 1702-1705
42. 24: Chains, Rings, Bowls, Plates and Cages Phys. Rev. Lett. 1997, 79, 443-446
43. 22 Rings J. Chem. Phys. 2005, 123, 034305
44. 14 Monocyclic Ring: The First-Principles Calculations Phys. B 2008, 403, 3185-3190
45. Zhao, Y.; Truhlar, D. G. Density Functionals with Broad Applicability in Chemistry Acc. Chem. Res. 2008, 41, 157-167
46. Sini, G.; Sears, J. S.; Bredas, J.-L. Evaluating the Performance of DFT Functionals in Assessing the Interaction Energy and Ground-State Charge Transfer of Donor/Acceptor Complexes: Tetrathiafulvalene-Tetracyanoquinodimethane (TTF-TCNQ) as a Model Case J. Chem. Theory Comput. 2011, 7, 602-609
47. Steinmann, S. N.; Piemontesi, C.; Delachat, A.; Corminboeuf, C. Why Are the Interaction Energies of Charge-Transfer Complexes Challenging for DFT? J. Chem. Theory Comput. 2012, 8, 1629-1640
48. Frisch, M. J.; Gaussian 09; Gaussian, Inc.: Wallingford, CT, 2009.
49. Colbert, D. T.; Miller, W. H. A Novel Discrete Variable Representation for Quantum Mechanical Reactive Scattering via the S -Matrix Kohn Method J. Chem. Phys. 1992, 96, 1982-1991
50. Merchant, C. A.; Healy, K.; Wanunu, M.; Ray, V.; Peterman, N.; Bartel, J.; Fishbein, M. D.; Venta, K.; Luo, Z.; Johnson, A. T. C.; Drndic, M. DNA Translocation through Graphene Nanopores Nano Lett. 2010, 10, 3163-3167
51. Mathematica, version 7.0; Wolfram Research, Inc.: Champaign, IL, 2008.
52. Juselius, J.; Sundholm, D. The Aromaticity and Anti-Aromaticity of Dehydroannulenes Phys. Chem. Chem. Phys. 2001, 3, 2433-2437