Carborane-wheeled nanocar moving on graphene/graphyne surfaces: Van der Waals corrected density functional theory study

Materials Chemistry and Physics

Volumn 148, Issue 1-2, 2014, Pages 435-443

  Darvish Ganji, M ^a   Ghorbanzadeh Ahangari, M ^b   Emami, S M ^c  

^a BABOL NOSHIRVANI UNIVERSITY OF TECHNOLOGY   (Iran)

^b UNIVERSITY OF MAZANDARAN   (Iran)

^c ISLAMIC AZAD UNIVERSITY   (Iran)

Author keywords

A. Nanostructures; A. Surfaces; C. Ab initio calculations; C. Computer modeling and simulation

Indexed keywords

CALCULATIONS; GRAPHENE; MOLECULAR DYNAMICS; ONE DIMENSIONAL; VAN DER WAALS FORCES;

AB INITIO CALCULATIONS; AMBIENT CONDITIONS; COMPUTER MODELING AND SIMULATION; DENSITY FUNCTIONAL THEORY STUDIES; DESIGN AND CONTROL; FIRST-PRINCIPLES MOLECULAR DYNAMICS; MOLECULAR MACHINES; MOVEMENT MECHANISM;

DENSITY FUNCTIONAL THEORY;

EID: 85028118328     PISSN: 02540584     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.matchemphys.2014.08.011     Document Type: Article

References (34)

1. Y. Shirai, A.J. Osgood, Y. Zhao, Y. Yao, L. Saudan, H. Yang, C. Yu-Hung, L.B. Alemany, T. Sasaki, J.-F. Morin, J.M. Guerrero, K.F. Kelly, and J.M. Tour Surface-rolling molecules J. Am. Chem. Soc. 128 2006 4854 4864
2. T. Sasaki, J.M. Guerrero, and J.M. Tour The assembly line: self-assembling nanocars Tetrahedron 64 2008 8522 8529
3. T. Sasaki, and J.M. Tour Synthesis of a dipolar nanocar Tetrahedron Lett. 48 2007 5821 5824
4. T. Sasaki, J.M. Guerrero, A.D. Leonard, and J.M. Tour Nanotrains and self-assembled two-dimensional arrays built from carboranes linked by hydrogen bonding of dipyridones Nano Res. 1 2008 412 419
5. P.L.E. Chu, L.Y. Wang, S. Khatua, A.B. Kolomeisky, S. Link, and J.M. Tour Synthesis and single-molecule imaging of highly mobile adamantane-wheeled nanocars ACS Nano 7 2013 35 41
6. C. Joachim, and G. Rapenne Molecule concept nanocars: chassis, wheels, and motors ACS Nano 7 2013 11 14
7. A.V. Akimov, A.V. Nemukhin, A.A. Moskovsky, A.B. Kolomeisky, and J.M. Tour Molecular dynamics of surface-moving thermally driven nanocars J. Chem. Theory Comput. 4 2008 652 656
8. Y. Shirai, A.J. Osgood, Y. Zhao, K.F. Kelly, and J.M. Tour Directional control in thermally driven single-molecule nanocars Nano Lett. 5 2005 2330 2334
9. J.F. Morin, Y. Shirai, and J.M. Tour En route to a motorized nanocar Org. Lett. 8 2006 1713 1716
10. Y. Shirai, J.F. Morin, T. Sasaki, J.M. Guerrero, and J.M. Tour Recent progress on nanovehicles Chem. Soc. Rev. 35 2006 1043 1055
11. C. Srinivasan From fullerene-C60 to four-wheelers Curr. Sci. 91 2006 580 582
12. I.V. Kupchenko, A.A. Moskovsky, A.V. Nemukhin, and A.B. Kolomeisky On the mechanism of carborane diffusion on a hydrated silica surface J. Phys. Chem. C 115 2011 108 111
13. R.A. Van Delden, M.K.J. Ter Wiel, M.M. Pollard, J. Vicario, N. Koumura, and B.L. Feringa Unidirectional molecular motor on a gold surface Nature 437 2005 1337 1340
14. A.V. Akimov, C. Wlliams, and A.B. Kolomeisky Charge transfer and chemisorption of fullerene molecules on metal surfaces: application to dynamics of nanocars J. Phys. Chem. C 116 2012 13816 13826
15. S.S. Konyukhov, I.V. Kupchenko, A.A. Moskovsky, A.V. Nemukhin, A.V. Akimov, and A.B.J. Kolomeisky Chem. Theory. Comput. 6 2010 2581 2590
16. J.M. Soler, E. Artacho, J.D. Gale, A. Garcia, J. Junquera, P. Ordejon, and D. Sánchez-Portal The SIESTA method for ab initio order-N materials simulation J. Phys. Condens. Matter 14 2002 2745 2779
17. J.P. Perdew, K. Burke, and M. Ernzerhof Generalized gradient approximation made simple Phys. Rev. Lett. 77 1996 3865 3868
18. H.J. Monkhorst, and J.D. Pack Special points for Brillouin-zone integrations Phys. Rev. B 13 1976 5188 5193
19. W. Xu, R.E.A. Kelly, M. Schock, R. Otero, E. Lægsgaard, I. Stensgaard, L.N. Kantorovich, and F. Besenbacher Probing the hierarchy of thymine-thymine interactions in self-assembled structures by manipulation with scanning tunneling microscopy Small 3 2007 2011 2014
20. R.E.A. Kelly, W. Xu, M. Lukas, R. Otero, M. Mura, J.Y. Lee, E. Lægsgaard, I. Stensgaard, L.N. Kantorovich, and F. Besenbacher An investigation into the interactions self-assembled adenine molecules and a Au(111) surface Small 4 2008 1494 14500
21. R.E.A. Kelly, M. Lukas, L.N. Kantorovich, R. Otero, W. Xu, M. Mura, E. Lægsgaard, I. Stensgaard, and F. Besenbacher Understanding the disorder of the DNA base cytosine on the Au(111) surface J. Chem. Phys. 129 2008 184707 184719
22. R. Otero, W. Xu, M. Lukas, R.E. Kelly, E.A. Ross, E. Laegsgaard, I. Stensgaard, J. Kjems, L. Kantorovich, and F. Besenbacher Specificity of Watson-Crick base pairing on a solid surface studied at the atomic scale Angew. Chem. 120 2008 9819 9822
23. M. Lukas, R.E. Kelly, L.N. Kantorovich, R. Otero, W. Xu, E. Laesgaard, I. Stensgaard, and F. Besenbacher Adenine monolayers on the Au(111) surface: structure identification by scanning tunneling microscopy experiment and ab initio calculations J. Chem. Phys. 130 2009 024705
24. S.V. Aradhya, M. Frei, M.S. Hybertsen, and L. Venkataraman Van der Waals interactions at metal/organic interfaces at the single-molecule level Nat. Mater. 11 2012 872 876
25. M. Dion, H. Rydberg, E. Schröder, D.C. Langreth, and B.I. Lundqvist Van der Waals density functional for general geometries Phys. Rev. Lett. 92 2004 246401 246404
26. A. Gulans, M.J. Puska, and R.M. Nieminen Linear-scaling self-consistent implementation of the van der Waals density functional Phys. Rev. B 79 2009 201105 201108
27. S. Nose Constant temperature molecular dynamics methods Prog. Theor. Phys. Suppl. 103 1991 1 46
28. L. Verlet Computer experiments on classical fluids. I. Thermodynamical properties of Lennard-Jones molecules Phys. Rev. 159 1967 98 103
29. M.W. Schmidt, K.K. Baldridge, J.A. Boatz, S.T. Elbert, M.S. Gordon, J.H. Jensen, S. Koseki, N. Matsunaga, K.A. Nguyen, S. Su, T.L. Windus, M. Dupuis, and J.A. Montgomery Jr. General atomic and molecular electronic structure system J. Comput. Chem. 14 1993 1347 1363
30. A.A. Granovsky, PC GAMESS, Firefly Version 7.1.G, http://classic.chem.msu.su/gran/firefly/index.html (accessed 03.24.11).
31. M. Darvish Ganji, Z. Dalirandeh, A. Khosravi, and A. Fereidoon Aluminum nitride graphene for DMMP nerve agent adsorption and detection Mater. Chem. Phys. 145 2014 260 267
32. M. Darvish Ganji, and A.A. Najafi Theoretical investigation of methane adsorption onto boron nitride and carbon nanotubes Sci. Technol. Adv. Mater. 11 2010 045001
33. R. Zacharia, H. Ulbricht, and T. Hertel Interlayer cohesive energy of graphite from thermal desorption of polyaromatic hydrocarbons Phys. Rev. B 69 2004 155406
34. J.D. Wuest, and A. Rochefort Strong adsorption of aminotriazines on grapheme Chem. Commun. 46 2010 2923 2925