First principle investigation of transport properties of Lindqvist derivatives based molecular junction

Journal of Molecular Graphics and Modelling

Volumn 38, Issue , 2012, Pages 220-225

  Wen, Shizheng ^a   Guan, Wei ^a   Su, Zhongmin ^a   Yan, Likai ^a   Sanvito, Stefano ^b  

^a NORTHEAST NORMAL UNIVERSITY   (China)

^b TRINITY COLLEGE DUBLIN   (Ireland)

Author keywords

Carbon nanotube; Density functional theory (DFT); Lindqvist; Non equilibrium Green's function (NEGF); Polyoxometalates; Quantum tunneling

Indexed keywords

DENSITY FUNCTIONAL THEORIES (DFT); LINDQVIST; NON-EQUILIBRIUM GREEN'S FUNCTION; POLYOXOMETALATES; QUANTUM TUNNELING;

CARBON NANOTUBES; DENSITY FUNCTIONAL THEORY; ELECTRON TUNNELING; GREEN'S FUNCTION; OXIDES; STABILITY;

TRANSPORT PROPERTIES;

CARBON NANOTUBE; CHEMICAL COMPOUND; LINDQVIST DERIVATIVE; UNCLASSIFIED DRUG;

ARTICLE; CHEMICAL BOND; CHEMICAL STRUCTURE; DENSITY FUNCTIONAL THEORY; ELECTRODE; ELECTRON TRANSPORT; GEOMETRY; PRIORITY JOURNAL; PROTON TRANSPORT; QUANTUM CHEMISTRY;

ELECTRIC CONDUCTIVITY; ELECTRODES; ELECTRONS; MODELS, CHEMICAL; MOLYBDENUM; NANOTUBES, CARBON; PROTONS; QUANTUM THEORY; TUNGSTEN COMPOUNDS;

EID: 84867423632     PISSN: 10933263     EISSN: 18734243     Source Type: Journal    
DOI: 10.1016/j.jmgm.2012.05.005     Document Type: Article

References (52)

1. A. Aviram, and M.A. Ratner Molecular rectifiers Chemical Physics Letters 29 1974 277 283
2. M.A. Reed, C. Zhou, C.J. Muller, T.P. Burgin, and J.M. Tour Conductance of a molecular junction Science 278 1997 252 254
3. H. Ohnishi, Y. Kondo, and K. Takayanagi Quantized conductance through individual rows of suspended gold atoms Nature 395 1998 780 783
4. J. Chen, M.A. Reed, A.M. Rawlett, and J.M. Tour Large on-off ratios and negative differential resistance in a molecular electronic device Science 286 1999 1550 1552
5. J.M. Tour, A.M. Rawlett, M. Kozaki, Y. Yao, R.C. Jagessar, S.M. Dirk, D.W. Price, M.A. Reed, C.W. Zhou, J. Chen, W. Wang, and I. Campbell Synthesis and preliminary testing of molecular wires and devices Chemistry: A European Journal 7 2001 5118 5134
6. A. Nitzan, and M.A. Ratner Electron transport in molecular wire junctions Science 300 2003 1384 1389
7. B.Q. Xu, and N.J.J. Tao Measurement of single-molecule resistance by repeated formation of molecular junctions Science 301 2003 1221 1223
8. L. Venkataraman, J.E. Klare, C. Nuckolls, M.S. Hybertsen, and M.L. Steigerwald Dependence of single-molecule junction conductance on molecular conformation Nature 442 2006 904 907
9. S. Datta Electronic Transport in Mesoscopic Systems 1995 Cambridge University Press Cambridge
10. S. Sanvito, C.J. Lambert, J.H. Jefferson, and A.M. Bratkovsky General Green's-function formalism for transport calculations with spd Hamiltonians and giant magnetoresistance in Co- and Ni-based magnetic multilayers Physical Review B 59 1999 11936
11. Y.Q. Xue, S. Datta, and M.A. Ratner Charge transfer and "band lineup" in molecular electronic devices: a chemical and numerical interpretation Journal of Chemical Physics 115 2001 4292 4299
12. J. Taylor, H. Guo, and J. Wang Ab initio modeling of quantum transport properties of molecular electronic devices Physical Review B 63 2001 245407
13. Y.Q. Xue, S. Datta, and M.A. Ratner First-principles based matrix Green's function approach to molecular electronic devices: general formalism Chemical Physics 281 2002 151 170
14. M. Brandbyge, J.L. Mozos, P. Ordejón, J. Taylor, and K. Stokbro Density-functional method for nonequilibrium electron transport Physical Review B 65 2002 165401
15. S.H. Ke, H.U. Baranger, and W.T. Yang Electron transport through molecules: self-consistent and non-self-consistent approaches Physical Review B 70 2004 085410
16. K.S. Thygesen, and K.W. Jacobsen Molecular transport calculations with Wannier functions Chemical Physics 319 2005 111 125
17. A.R. Rocha, V.M. García-Suárez, S. Bailey, C. Lambert, J. Ferrer, and S. Sanvito Spin and molecular electronics in atomically generated orbital landscapes Physical Review B 73 2006 085414
18. Y.-H. Kim, J. Tahir-Kheli, P. Schultz, and W.A. Goddard III First-principles approach to the charge-transport characteristics of monolayer molecular-electronics devices: application to hexanedithiolate devices Physical Review B 73 2006 235419
19. G. Stefanucci, and C.O. Almbladh Time-dependent quantum transport: an exact formulation based on TDDFT Europhysics Letters 67 2004 14 20
20. G. Stefanucci, and C.O. Almbladh Time-dependent partition-free approach in resonant tunneling systems Physical Review B 69 2004 195318-195311-195318- 195317
21. S. Kurth, G. Stefanucci, C.O. Almbladh, A. Rubio, and E.K.U. Gross Time-dependent quantum transport: a practical scheme using density functional theory Physical Review B 72 2005 035308
22. X. Zheng, and G.-H. Chen First-Principles Method for Open Electronic Systems 2005 arXiv:physics/0502021v1
23. G. Stefanucci, and C.O. Almbladh An exact ab initio theory of quantum transport using TDDFT and nonequilibrium Green's functions Journal of Physics: Conference Series 35 2006 17 24
24. J. Gabelli, G. Fève, J.M. Berroir, B. Plaçais, A. Cavanna, B. Etienne, Y. Jin, and D.C. Glattli Violation of Kirchhoff's laws for a coherent RC circuit Science 313 2006 499 502
25. X. Zheng, F. Wang, C. Yam, Y. Mo, and G. Chen Time-dependent density-functional theory for open systems Physical Review B 75 2007 195127
26. J. Yuen-Zhou, D.G. Tempel, C.a. Rodríguez-Rosario, and A. Aspuru-Guzik Time-dependent density functional theory for open quantum systems with unitary propagation Physical Review Letters 104 2010 043001
27. X. Zheng, G. Chen, Y. Mo, S. Koo, H. Tian, C. Yam, and Y. Yan Time-dependent density functional theory for quantum transport Journal of Chemical Physics 133 2010 114101
28. S. Wen, S. Koo, C. Yam, X. Zheng, Y. Yan, Z. Su, K. Fan, L. Cao, W. Wang, and G. Chen Time-dependent current distributions of a two-terminal carbon nanotube-based electronic device Journal of Physical Chemistry B 115 2011 5519 5525
29. M.T. Pope A.G. Wed, Comprehensive Coordination Chemistry II 2004 Oxford UK
30. E. Kapetanakis, A.M. Douvas, D. Velessiotis, E. Makarona, P. Argitis, N. Glezos, and P. Normand Hybrid organic-inorganic materials for molecular proton memory devices Organic Electronics 10 2009 711 718
31. D.E. Katsoulis A survey of applications of polyoxometalates Chemical Reviews 98 1998 359 387
32. E. Kapetanakis, A.M. Douvas, D. Velessiotis, E. Makarona, P. Argitis, N. Glezos, and P. Normand Molecular storage elements for proton memory devices Advanced Materials 20 2008 4568 4574
33. E. Coronado, C. Gimenezsaiz, and C. Gomezgarcia Recent advances in polyoxometalate-containing molecular conductors Coordination Chemistry Reviews 249 2005 1776 1796
34. M.T. Pope, and A. Müller Polyoxometalate chemistry: an old field with new dimensions in several disciplines Angewandte Chemie International Edition 30 1991 34 48
35. N. Glezos, P. Argitis, D. Velessiotis, and C.D. Diakoumakos Tunneling transport in polyoxometalate based composite materials Applied Physics Letters 83 2003 488 490
36. N. Glezos, D. Velessiotis, G. Chaidogiannos, P. Argitis, D. Tsamakis, and X. Zianni Transport properties of polyoxometalate containing polymeric materials Synthetic Metals 138 2003 267 269
37. G. Chaidogiannos, D. Velessiotis, P. Argitis, P. Koutsolelos, C.D. Diakoumakos, D. Tsamakis, and N. Glezos Tunneling and negative resistance effects for composite materials containing polyoxometalate molecules Microelectronic Engineering 73-74 2004 746 751
38. D. Velessiotis, N. Glezos, and V. Ioannou-Sougleridis Tungstate polyoxometalates as active components of molecular devices Journal of Applied Physics 98 2005 084503
39. T. He, J. He, M. Lu, B. Chen, H. Pang, W.F. Reus, W.M. Nolte, D.P. Nackashi, P.D. Franzon, and J.M. Tour Controlled modulation of conductance in silicon devices by molecular monolayers Journal of the American Chemical Society 128 2006 14537 14541
40. P. Ordejón, E. Artacho, and J. Soler Self-consistent order-N density-functional calculations for very large systems Physical Review B 53 1996 R10441 R10444
41. D. Sánchez-Portal, P. Ordejón, E. Artacho, and J.M. Soler Density-functional method for very large systems with LCAO basis sets International Journal of Quantum Chemistry 65 1997 453 461
42. J.M. Soler, E. Artacho, J.D. Gale, A. García, J. Junquera, P. Ordejón, and D. Sánchez-Portal The SIESTA method for ab initio order-N materials Journal of Physics: Condensed Matter 14 2002 2745 2779
43. 2- (M = Cr, Mo, W) Journal of Cluster Science 13 2002 137 163
44. N. Troullier, and J.L. Martins Efficient pseudopotentials for plane-wave calculations. II: operators for fast iterative diagonalization Physical Review B 43 1991 8861 8869
45. K.H. Khoo, J.B. Neaton, Y.W. Son, M.L. Cohen, and S.G. Louie Negative differential resistance in carbon atomic wire-carbon nanotube junctions Nano Letters 8 2008 2900 2905
46. A.R. Rocha, V. Garcia-Suarez, S.W. Bailey, C.J. Lambert, J. Ferrer, and S. Stefano Towards molecular spintronics Nature Materials 4 2005 335 339
47. I. Rungger, and S. Sanvito Algorithm for the construction of self-energies for electronic transport calculations based on singularity elimination and singular value decomposition Physical Review B 78 2008 035407
48. H.R. Allcock, E.C. Bissell, and E.T. Shawl Crystal and molecular structure of a new hexamolybdate-cyclophosphazene complex Inorganic Chemistry 12 1973 2963 2968
49. X. López, C. Bo, and J.M. Poblet Electronic properties of polyoxometalates: electron and proton affinity of mixed-addenda Keggin and Wells-Dawson anions Journal of the American Chemical Society 124 2002 12574 12582
50. 1H} REDOR NMR and DFT quantum chemical calculations Journal of the American Chemical Society 124 2002 7821 7828
51. W. Guan, L. Yan, Z. Su, S. Liu, M. Zhang, and X. Wang Electronic properties and stability of dititanium(IV) substituted alpha-Keggin polyoxotungstate with heteroatom phosphorus by DFT Inorganic Chemistry 44 2005 100 107
52. W. Guan, L. Yan, Z. Su, E. Wang, and X. Wang Density functional study of protonation sites of a-Keggin isopolyanions International Journal of Quantum Chemistry 106 2006 1860 1864