Electronic structure effects on stability and quantum conductance in 2D gold nanowires

Journal of Nanoparticle Research

Volumn 13, Issue 10, 2011, Pages 5225-5238

  Kashid, Vikas ^a   Shah, Vaishali ^a   Salunke, H G ^b  

^a UNIVERSITY OF PUNE   (India)

^b BHABHA ATOMIC RESEARCH CENTRE   (India)

Author keywords

2D nanowires; Au; Conductivity; Density functional theory; Electronic structure calculations; Modeling and simulation; Quantum effects

Indexed keywords

2D NANOWIRES; AB INITIO; CONDUCTANCE CHANNELS; D ELECTRONS; DELOCALIZATIONS; DENSITY OF STATE; ELECTRONIC STRUCTURE CALCULATIONS; GOLD ATOMS; GOLD NANOWIRE; MODELING AND SIMULATION; ORIENTED STRUCTURE; QUANTUM CONDUCTANCE; QUANTUM EFFECTS; ZIGZAG STRUCTURE;

ATOMS; CALCULATIONS; DENSITY FUNCTIONAL THEORY; ELECTRONIC PROPERTIES; ELECTRONIC STRUCTURE; GOLD; PERIODIC STRUCTURES; QUANTUM ELECTRONICS; THICKNESS CONTROL; TWO DIMENSIONAL; WIRE;

NANOWIRES;

GOLD; NANOWIRE;

ARTICLE; CONDUCTANCE; DENSITY FUNCTIONAL THEORY; ELECTRON; GEOMETRY; PRIORITY JOURNAL; QUANTUM MECHANICS; STRUCTURE ANALYSIS; THICKNESS;

EID: 80955135082     PISSN: 13880764     EISSN: 1572896X     Source Type: Journal    
DOI: 10.1007/s11051-011-0507-8     Document Type: Article

References (38)

1. J Bettini V Rodrigues J González G Ugarte 2005 Real-time atomic resolution study of metal nanowires Appl Phys A 81 1513 1518 10.1007/s00339-005-3388-9 1:CAS:528:DC%2BD2MXhtFChsrfM (Pubitemid 41521275)
2. M Dreher F Pauly J Heurich J Cuevas E Scheer P Nielaba 2005 Structure and conductance histogram of atomic-sized Au contacts Phys Rev B 72 075435 10.1103/PhysRevB.72.075435 (Pubitemid 43406180)
3. A Enomoto S Kurokawa A Sakai 2002 Quantized conductance in Au-Pd and Au-Ag alloy nanocontacts Phys Rev B 65 125410 10.1103/PhysRevB.65.125410
4. F Fioravante RW Nunes 2007 Semiconducting chains of gold and silver Appl Phys Lett 91 22 223115 10.1063/1.2820450 (Pubitemid 350191667)
5. Y Imry R Landauer 1999 Conductance viewed as transmission Rev Mod Phys 71 2 S306 S312 10.1103/RevModPhys.71.S306 1:CAS:528:DyaK1MXit1ent78%3D
6. 2: application of new LMTO techniques Z Phys B 97 35 47 10.1007/BF01317585 1:CAS:528: DyaK2MXks1eitLw%3D
7. L Ke M Schilfgaarde T Kotani P Bennet 2007 Ballistic conductance calculation of atomic-scale nanowires of Au and Co Nanotechnology 18 095709 10.1088/0957-4484/18/9/095709 (Pubitemid 46472289)
8. G Kresse J Furthmüller 1996 Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Comp Mater Sci 6 15 50 10.1016/0927-0256(96)00008-0 1:CAS:528:DyaK28XmtFWgsrk%3D (Pubitemid 126412269)
9. G Kresse J Furthmüller 1996 Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Phys Rev B 54 16 11169 11186 10.1103/PhysRevB.54.11169 1:CAS:528:DyaK28Xms1Whu7Y%3D
10. G Kresse J Hafner 1993 Ab initio molecular dynamics for liquid metals Phys Rev B 47 1 558 561 10.1103/PhysRevB.47.558 1:CAS:528:DyaK3sXlt1Gnsr0%3D
11. G Kresse D Joubert 1999 From ultrasoft pseudopotentials to the projector augmented-wave method Phys Rev B 59 3 1758 1775 10.1103/PhysRevB.59.1758 1:CAS:528:DyaK1MXkt12nug%3D%3D
12. Y Kurui Y Oshima M Okamoto K Takayanagi 2009 Conductance quantization and dequantization in gold nanowires due to multiple reflection at the interface Phys Rev B 79 16 165414 10.1103/PhysRevB.79.165414
13. AI Mares AF Otte LG Soukiassian RHM Smit JM van Ruitenbeek 2004 Observation of electronic and atomic shell effects in gold nanowires Phys Rev B 70 7 073401 10.1103/PhysRevB.70.073401
14. J Nakamura N Kobayashi M Aono 2001 Electronic states and structural stability of gold nanowires RIKEN Rev 37 17 20 1:CAS:528:DC%2BD3MXnsFWntL0%3D
15. B Oetzel F Bechstedt K Hannewald 2010 Finite-size modelling of electrodes for quantum transport calculations using k-space ab initio techniques Comp Phys Commun 181 746 749 10.1016/j.cpc.2009.12.006 1:CAS:528:DC%2BC3cXhs1Sjtrg%3D
16. B Oetzel M Preuss F Ortmann K Hannewald F Bachstedt 2008 Quantum transport through nanowires: ab initio studies using plane waves and supercell Phys Stat Sol B 245 5 854 858 10.1002/pssb.200743433 1:CAS:528: DC%2BD1cXmslKqtbY%3D
17. H Ohnishi Y Kondo K Takayanagi 1998 Quantized conductance through individual rows of suspended gold atoms Nature 395 780 783 10.1038/27399 1:CAS:528:DyaK1cXmvFOmsLk%3D (Pubitemid 28485440)
18. M Okamoto K Takayanagi 1999 Structure and conductance of a gold atomic chain Phys Rev B 60 11 7808 7811 10.1103/PhysRevB.60.7808 1:CAS:528: DyaK1MXlvFWmu7s%3D
19. Peierls RE (1955) Quantum theory of solids. Oxford University Press, London
20. JP Perdew JA Chevary SH Vosko KA Jackson MR Pederson DJ Singh C Fiolhais 1992 Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys Rev B 46 11 6671 6687 10.1103/PhysRevB.46.6671 1:CAS:528:DyaK38XlvFyks7c%3D
21. P Pulay 2000 Convergence acceleration of iterative sequences: the case of SCF iteration Chem Phys Lett 73 2 393 399 10.1016/0009-2614(80)80396-4
22. LGC Rego A Rocha V Rodrigues D Ugarte 2003 Role of structural evolution in the quantum conductance behavior and of gold nanowires during stretching Phys Rev B 67 045412 10.1103/PhysRevB.67.045412
23. V Rodrigues T Fuhrer D Ugarte 2000 Signature of atomic structure in the quantum conductance of gold nanowires Phys Rev Lett 85 4124 10.1103/PhysRevLett. 85.4124 1:CAS:528:DC%2BD3cXnslOlsLk%3D (Pubitemid 32020583)
24. V Rodrigues D Ugarte 2001 Structural and electronic properties of gold nanowires Eur Phys J D 16 395 10.1007/s100530170137 1:CAS:528: DC%2BD3MXosV2ntbg%3D
25. D. Sánchez-Portal E. Artacho J. Junquera A. García J.M. Soler 2001 Zigzag equilibrium structure in monatomic wires Surf Sci 482 485 1261 1265 10.1016/S0039-6028(01)00875-5 (Pubitemid 33732668)
26. D Sánchez-Portal E Artacho J Junquera P Ordejón A García JM Soler 1999 Stiff monatomic gold wires with a spinning zigzag geometry Phys Rev Lett 83 19 3884 3887 10.1103/PhysRevLett.83.3884 (Pubitemid 129583028)
27. P Seal S Chakrabarti 2007 Scaler relativistic effects on lattice dimerization in metastable gold nanowire of finite length Chem Phys 335 201 204 10.1016/j.chemphys.2007.04.021 1:CAS:528:DC%2BD2sXmt1ymtbc%3D
28. NV Skorodumova SI Simak 2004 Stabilization of monoatomic gold wires by carbon impurities Solid State Commun 130 755 757 10.1016/j.ssc.2004.03.049 1:CAS:528:DC%2BD2cXjvF2ltro%3D
29. F Tavazza LE Levine AM Chaka 2009 Elongation and breaking mechanisms of gold nanowires under a wide range of tensile conditions J Appl Phys 106 4 043522 10.1063/1.3200957
30. F Tavazza LE Levine AM Chaka 2010 Structural changes during the formation of gold single-atom chains: stability criteria and electronic structure Phys Rev B 81 23 235424 10.1103/PhysRevB.81.235424
31. MP Teter MC Payne DC Allan 1989 Solution of Schrödinger's equation for large systems Phys Rev B 40 18 12255 12263 10.1103/PhysRevB.40.12255
32. KS Thygesen MV Bollinger KW Jacobsen 2003 Conductance calculations with a wavelet basis set Phys Rev B 67 11 115404 10.1103/PhysRevB.67.115404
33. J Torres E Tosatti AD Corso F Ercolessi JJ Koganoff FDD Tolla JM Soler 1999 The puzzling stability of monatomic gold wires Surf Sci 426 L441 L446 10.1016/S0039-6028(99)00333-7 1:CAS:528:DyaK1MXktFCitr4%3D
34. U Treske F Ortmann B Oetzel K Hannewald F Bechstedt 2010 Electronic and transport properties of graphene nanoribbons Phys Status Solidi A 207 2 304 308 10.1002/pssa.200982445 1:CAS:528:DC%2BC3cXhvFent70%3D
35. I Štich R Car M Parrinello S Baroni 1989 Conjugate gradient minimization of the energy functional: a new method for electronic structure calculation Phys Rev B 39 8 4997 5004 10.1103/PhysRevB.39.4997
36. L Xiao B Tollberg X Hu L Wang 2006 Structural study of gold clusters J Chem Phys 124 11 114309 10.1063/1.2179419
37. AI Yanson GR Bollinger HE van den Brom N Agraït JM van Ruitenbeek 1998 Formation and manipulation of a metallic wire of single gold atoms Nature 395 783 785 10.1038/27405 1:CAS:528:DyaK1cXmvFOmsLY%3D (Pubitemid 28485441)
38. E Zarechnaya N Skorodumova S Simak B Johansson E Isaev 2008 Theoretical study of linear monoatomic nanowires, dimer and bulk of Cu, Ag, Au, Ni, Pd and Pt Comp Mater Sci 43 522 530 10.1016/j.commatsci.2007.12.018 1:CAS:528:DC%2BD1cXhtVSns77O