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Volumn 18, Issue 48, 2007, Pages

Ab initio analysis of electron currents through benzene, naphthalene, and anthracene nanojunctions

Author keywords

[No Author keywords available]

Indexed keywords

ELECTRON CURRENTS; MOLECULAR DEVICES; NANOELECTRODE CONFORMATIONS; TUNNELING BARRIERS; WITHDRAWING ELECTRONS;

EID: 35748984409     PISSN: 09574484     EISSN: 13616528     Source Type: Journal    
DOI: 10.1088/0957-4484/18/48/485701     Document Type: Article
Times cited : (19)

References (85)
  • 1
    • 3142722173 scopus 로고    scopus 로고
    • Limits to binary logic switch scaling-a Gedanken model
    • Zhirnov V V, Cavin R K and Hutchby J A 2003 Limits to binary logic switch scaling-a Gedanken model Proc. IEEE 11 1934-9
    • (2003) Proc. IEEE , vol.11 , pp. 1934-1939
    • Zhirnov, V.V.1    Cavin, R.K.2    Hutchby, J.A.3
  • 2
    • 0038416260 scopus 로고    scopus 로고
    • Limits of integrated-circuit manufacturing
    • Doering R and Nishi Y 2001 Limits of integrated-circuit manufacturing Proc. IEEE 89 375-93
    • (2001) Proc. IEEE , vol.89 , Issue.3 , pp. 375-393
    • Doering, R.1    Nishi, Y.2
  • 4
    • 26444442487 scopus 로고    scopus 로고
    • Scenarios for molecular-level signal processing
    • Seminario J M, Yan L and Ma Y 2005 Scenarios for molecular-level signal processing Proc. IEEE 93 1753-64
    • (2005) Proc. IEEE , vol.93 , Issue.10 , pp. 1753-1764
    • Seminario, J.M.1    Yan, L.2    Ma, Y.3
  • 6
    • 0032569172 scopus 로고    scopus 로고
    • Molecular scale electronics: A synthetic/computational approach to digital computing
    • Tour J M, Kozaki M and Seminario J M 1998 Molecular scale electronics: a synthetic/computational approach to digital computing J. Am. Chem. Soc. 120 8486-93
    • (1998) J. Am. Chem. Soc. , vol.120 , Issue.33 , pp. 8486-8493
    • Tour, J.M.1    Kozaki, M.2    Seminario, J.M.3
  • 7
    • 33845738315 scopus 로고    scopus 로고
    • The nanocell: A chemically assembled molecular electronic circuit
    • Seminario J M, Ma Y and Tarigopula V 2006 The nanocell: a chemically assembled molecular electronic circuit IEEE Sensors 6 1614-26
    • (2006) IEEE Sensors , vol.6 , Issue.6 , pp. 1614-1626
    • Seminario, J.M.1    Ma, Y.2    Tarigopula, V.3
  • 8
    • 13144295044 scopus 로고    scopus 로고
    • Molecular electronics: Approaching reality
    • Seminario J M 2005 Molecular electronics: approaching reality Nat. Mater. 4 111-3
    • (2005) Nat. Mater. , vol.4 , pp. 111-113
    • Seminario, J.M.1
  • 9
    • 2342661368 scopus 로고    scopus 로고
    • An ab initio approach to the calculation of current-voltage characteristics of programmable molecular devices
    • Seminario J M, Cordova L E and Derosa P A 2003 An ab initio approach to the calculation of current-voltage characteristics of programmable molecular devices Proc. IEEE 91 1958-75
    • (2003) Proc. IEEE , vol.91 , Issue.11 , pp. 1958-1975
    • Seminario, J.M.1    Cordova, L.E.2    Derosa, P.A.3
  • 10
    • 0032569172 scopus 로고    scopus 로고
    • Molecular scale electronics: A synthetic/computational approach to digital computing
    • Tour J M, Kosaki M and Seminario J M 1998 Molecular scale electronics: a synthetic/computational approach to digital computing J. Am. Chem. Soc. 120 8486-93
    • (1998) J. Am. Chem. Soc. , vol.120 , Issue.33 , pp. 8486-8493
    • Tour, J.M.1    Kosaki, M.2    Seminario, J.M.3
  • 11
    • 0031871786 scopus 로고    scopus 로고
    • Ab initio methods for the study of molecular systems for nanometer technology: Toward the first-principles design of molecular computers
    • Seminario J M and Tour J M 1998 Ab initio methods for the study of molecular systems for nanometer technology: toward the first-principles design of molecular computers Mol. Electron. Sci. Technol. 852 68-94
    • (1998) Mol. Electron. Sci. Technol. , vol.852 , pp. 68-94
    • Seminario, J.M.1    Tour, J.M.2
  • 12
    • 33846276210 scopus 로고    scopus 로고
    • Cascade configuration of logical gates processing information encoded in molecular potentials
    • Seminario J M and Yan L 2007 Cascade configuration of logical gates processing information encoded in molecular potentials Int. J. Quantum Chem. 107 754-61
    • (2007) Int. J. Quantum Chem. , vol.107 , Issue.3 , pp. 754-761
    • Seminario, J.M.1    Yan, L.2
  • 13
    • 33646271135 scopus 로고    scopus 로고
    • Moletronics modeling towards molecular potentials
    • Yan L and Seminario J M 2006 Moletronics modeling towards molecular potentials Int. J. Quantum Chem. 106 1964-9
    • (2006) Int. J. Quantum Chem. , vol.106 , Issue.8 , pp. 1964-1969
    • Yan, L.1    Seminario, J.M.2
  • 14
    • 33751307853 scopus 로고    scopus 로고
    • Molecular electrostatic potential devices on graphite and silicon surfaces
    • Rangel N L and Seminario J M 2006 Molecular electrostatic potential devices on graphite and silicon surfaces J. Phys. Chem. A 110 12298-302
    • (2006) J. Phys. Chem. , vol.110 , Issue.44 , pp. 12298-12302
    • Rangel, N.L.1    Seminario, J.M.2
  • 15
    • 0033584805 scopus 로고    scopus 로고
    • Large on-off ratios and negative differential resistance in a molecular electronic device
    • Chen J, Reed M A, Rawlett A M and Tour J M 1999 Large on-off ratios and negative differential resistance in a molecular electronic device Science 286 1550-2
    • (1999) Science , vol.286 , Issue.5444 , pp. 1550-1552
    • Chen, J.1    Reed, M.A.2    Rawlett, A.M.3    Tour, J.M.4
  • 16
    • 2942752195 scopus 로고    scopus 로고
    • Negative differential resistance in metallic and semiconducting clusters
    • Seminario J M, Araujo R and Yan L 2004 Negative differential resistance in metallic and semiconducting clusters J. Phys. Chem. B 108 6915-8
    • (2004) J. Phys. Chem. , vol.108 , Issue.22 , pp. 6915-6918
    • Seminario, J.M.1    Araujo, R.2    Yan, L.3
  • 17
    • 33846000677 scopus 로고    scopus 로고
    • Electron transport characteristics of nano-Au-Si interfaces
    • Yan L and Seminario J M 2007 Electron transport characteristics of nano-Au-Si interfaces Int. J. Quantum Chem. 107 440-50
    • (2007) Int. J. Quantum Chem. , vol.107 , Issue.2 , pp. 440-450
    • Yan, L.1    Seminario, J.M.2
  • 18
    • 33847183876 scopus 로고    scopus 로고
    • Field induced conformational changes in bimetallic oligoaniline junctions
    • Sotelo J A, Yan L, Wang M and Seminario J M 2007 Field induced conformational changes in bimetallic oligoaniline junctions Phys. Rev. A 75 022511
    • (2007) Phys. Rev. , vol.75 , pp. 022511
    • Sotelo, J.A.1    Yan, L.2    Wang, M.3    Seminario, J.M.4
  • 19
    • 23844510890 scopus 로고    scopus 로고
    • Electronic structure and electron transport characteristics of a cobalt complex
    • Yan L and Seminario J M 2005 Electronic structure and electron transport characteristics of a cobalt complex J. Phys. Chem. A 109 6628-33
    • (2005) J. Phys. Chem. , vol.109 , Issue.30 , pp. 6628-6633
    • Yan, L.1    Seminario, J.M.2
  • 20
    • 2942752195 scopus 로고    scopus 로고
    • Negative differential resistance in metallic and semiconducting clusters
    • Seminario J M, Araujo R A and Yan L 2004 Negative differential resistance in metallic and semiconducting clusters J. Phys. Chem. B 108 6915-8
    • (2004) J. Phys. Chem. , vol.108 , Issue.22 , pp. 6915-6918
    • Seminario, J.M.1    Araujo, R.A.2    Yan, L.3
  • 21
  • 22
    • 0034607434 scopus 로고    scopus 로고
    • Theoretical study of a molecular resonant tunneling diode
    • Seminario J M, Zacarias A G and Tour J M 2000 Theoretical study of a molecular resonant tunneling diode J. Am. Chem. Soc. 122 3015-20
    • (2000) J. Am. Chem. Soc. , vol.122 , Issue.13 , pp. 3015-3020
    • Seminario, J.M.1    Zacarias, A.G.2    Tour, J.M.3
  • 25
    • 33847183876 scopus 로고    scopus 로고
    • Field induced conformational changes in bimetallic oligoaniline junctions
    • Sotelo J C, Yan L, Wang M and Seminario J M 2007 Field induced conformational changes in bimetallic oligoaniline junctions Phys. Rev. B 75 022511
    • (2007) Phys. Rev. , vol.75 , Issue.2 , pp. 022511
    • Sotelo, J.C.1    Yan, L.2    Wang, M.3    Seminario, J.M.4
  • 26
    • 26844576397 scopus 로고    scopus 로고
    • Memory effect and negative differential resistance by electrode-induced two-dimensional single-electron tunneling in molecular and organic electronic devices
    • Tang W, Shi H Z, Xu G, Ong B S, Popovic Z, Deng J C, Zhao J and Rao G H 2005 Memory effect and negative differential resistance by electrode-induced two-dimensional single-electron tunneling in molecular and organic electronic devices Adv. Mater. 17 2307-11
    • (2005) Adv. Mater. , vol.17 , Issue.19 , pp. 2307-2311
    • Tang, W.1    Shi, H.Z.2    Xu, G.3    Ong, B.S.4    Popovic, Z.5    Deng, J.C.6    Zhao, J.7    Rao, G.H.8
  • 27
    • 0035802935 scopus 로고    scopus 로고
    • Synthesis and preliminary testing of molecular wires and devices
    • Tour J M et al 2001 Synthesis and preliminary testing of molecular wires and devices Chem. Eur. J. 7 5118-34
    • (2001) Chem. Eur. J. , vol.7 , Issue.23 , pp. 5118-5134
    • Tour, J.M.1    Al, E.2
  • 30
    • 17644366835 scopus 로고    scopus 로고
    • Ab initio analysis of electron currents in thioalkanes
    • Seminario J M and Yan L 2005 Ab initio analysis of electron currents in thioalkanes Int. J. Quantum Chem. 102 711-23
    • (2005) Int. J. Quantum Chem. , vol.102 , Issue.5 , pp. 711-723
    • Seminario, J.M.1    Yan, L.2
  • 31
    • 10044243929 scopus 로고    scopus 로고
    • Nanometer-size conducting and insulating molecular devices
    • Seminario J M, De La Cruz C, Derosa P A and Yan L 2004 Nanometer-size conducting and insulating molecular devices J. Phys. Chem. B 108 17879-85
    • (2004) J. Phys. Chem. , vol.108 , Issue.46 , pp. 17879-17885
    • Seminario, J.M.1    De La Cruz, C.2    Derosa, P.A.3    Yan, L.4
  • 32
    • 3142686789 scopus 로고    scopus 로고
    • Comparison of electronic transport characterization methods for alkanethiol self-assembled monolayers
    • Lee T, Wang W, Klemic J F, Zhang J J, Su J and Reed M A 2004 Comparison of electronic transport characterization methods for alkanethiol self-assembled monolayers J. Phys. Chem. B 108 8742-50
    • (2004) J. Phys. Chem. , vol.108 , Issue.25 , pp. 8742-8750
    • Lee, T.1    Wang, W.2    Klemic, J.F.3    Zhang, J.J.4    Su, J.5    Reed, M.A.6
  • 33
    • 17644366835 scopus 로고    scopus 로고
    • Ab initio analysis of electron currents in thioalkanes
    • Seminario J M and Yan L 2005 Ab initio analysis of electron currents in thioalkanes Int. J. Quant. Chem. 102 711-23
    • (2005) Int. J. Quant. Chem. , vol.102 , Issue.5 , pp. 711-723
    • Seminario, J.M.1    Yan, L.2
  • 34
    • 8444235418 scopus 로고    scopus 로고
    • Electrical measurements in molecular electronics
    • James D K and Tour J M 2004 Electrical measurements in molecular electronics Chem. Mater. 16 4423-35
    • (2004) Chem. Mater. , vol.16 , Issue.23 , pp. 4423-4435
    • James, D.K.1    Tour, J.M.2
  • 38
    • 18744378855 scopus 로고    scopus 로고
    • Chemical theory and computation special feature: Ab initio quantum chemistry: Methodology and applications
    • Friesner R A 2005 Chemical theory and computation special feature: ab initio quantum chemistry: methodology and applications Proc. Natl Acad. Sci. USA 102 6648-53
    • (2005) Proc. Natl Acad. Sci. USA , vol.102 , Issue.19 , pp. 6648-6653
    • Friesner, R.A.1
  • 39
    • 0035135946 scopus 로고    scopus 로고
    • Electron transport through single molecules: Scattering treatment using density functional and green function theories
    • Derosa P A and Seminario J M 2001 Electron transport through single molecules: scattering treatment using density functional and green function theories J. Phys. Chem. B 105 471-81
    • (2001) J. Phys. Chem. , vol.105 , Issue.2 , pp. 471-481
    • Derosa, P.A.1    Seminario, J.M.2
  • 42
    • 33646727851 scopus 로고    scopus 로고
    • Scanning tunneling microscopy manipulation of complex organic molecules on solid surfaces
    • Otero R, Rosei F and Besenbacher F 2006 Scanning tunneling microscopy manipulation of complex organic molecules on solid surfaces Annu. Rev. Phys. Chem. 57 497-525
    • (2006) Annu. Rev. Phys. Chem. , vol.57 , Issue.1 , pp. 497-525
    • Otero, R.1    Rosei, F.2    Besenbacher, F.3
  • 43
    • 33947272067 scopus 로고    scopus 로고
    • Electron transport in molecular junctions
    • Tao N J 2006 Electron transport in molecular junctions Nature Nanotech. 1 173-81
    • (2006) Nature Nanotech. , vol.1 , Issue.3 , pp. 173-181
    • Tao, N.J.1
  • 45
    • 19044374921 scopus 로고    scopus 로고
    • Comment on 'first-principles calculation of transport properties of a molecular device'
    • Emberly E G and Kirczenow G 2001 Comment on 'first-principles calculation of transport properties of a molecular device' Phys. Rev. Lett. 87 269701
    • (2001) Phys. Rev. Lett. , vol.87 , Issue.26 , pp. 269701
    • Emberly, E.G.1    Kirczenow, G.2
  • 46
    • 42749103677 scopus 로고    scopus 로고
    • Conductance of molecular wires and transport calculations based on density-functional theory
    • Evers F, Weigend F and Koentopp M 2004 Conductance of molecular wires and transport calculations based on density-functional theory Phys. Rev. B 69 235411-9
    • (2004) Phys. Rev. , vol.69 , Issue.23 , pp. 235411-235419
    • Evers, F.1    Weigend, F.2    Koentopp, M.3
  • 47
    • 28844456517 scopus 로고    scopus 로고
    • Self-interaction errors in density-functional calculations of electronic transport
    • Toher C, Filippetti A, Sanvito S and Kieron B 2005 Self-interaction errors in density-functional calculations of electronic transport Phys. Rev. Lett. 95 146402
    • (2005) Phys. Rev. Lett. , vol.95 , Issue.14 , pp. 146402
    • Toher, C.1    Filippetti, A.2    Sanvito, S.3    Kieron, B.4
  • 48
    • 33646753024 scopus 로고    scopus 로고
    • Single-molecule electrical junctions
    • Selzer Y and Allara D L 2006 Single-molecule electrical junctions Annu. Rev. Phys. Chem. 57 593-623
    • (2006) Annu. Rev. Phys. Chem. , vol.57 , Issue.1 , pp. 593-623
    • Selzer, Y.1    Allara, D.L.2
  • 49
    • 28844479124 scopus 로고    scopus 로고
    • Conductance of an ensemble of molecular wires: A statistical analysis
    • Hu Y, Zhu Y, Gao H and Guo H 2005 Conductance of an ensemble of molecular wires: a statistical analysis Phys. Rev. Lett. 95 156803
    • (2005) Phys. Rev. Lett. , vol.95 , Issue.15 , pp. 156803
    • Hu, Y.1    Zhu, Y.2    Gao, H.3    Guo, H.4
  • 50
    • 33244494213 scopus 로고    scopus 로고
    • Effect of the atomic configuration of gold electrodes on the electrical conduction of alkanedithiol molecules
    • Muller K H 2006 Effect of the atomic configuration of gold electrodes on the electrical conduction of alkanedithiol molecules Phys. Rev. B 73 045403
    • (2006) Phys. Rev. , vol.73 , pp. 045403
    • Muller, K.H.1
  • 51
    • 0035934002 scopus 로고    scopus 로고
    • Ab initio Hartree-Fock study of electron transfer in organic molecules
    • Pati R and Karna S P 2001 Ab initio Hartree-Fock study of electron transfer in organic molecules J. Chem. Phys. 115 1703-15
    • (2001) J. Chem. Phys. , vol.115 , Issue.4 , pp. 1703-1715
    • Pati, R.1    Karna, S.P.2
  • 52
    • 0142151585 scopus 로고    scopus 로고
    • First-principles calculations of spin-polarized electron transport in a molecular wire: Molecular spin valve
    • Pati R, Senapati L, Ajayan P M and Nayak S K 2003 First-principles calculations of spin-polarized electron transport in a molecular wire: molecular spin valve Phys. Rev. B 68 100407
    • (2003) Phys. Rev. , vol.68 , Issue.10 , pp. 100407
    • Pati, R.1    Senapati, L.2    Ajayan, P.M.3    Nayak, S.K.4
  • 53
    • 42749100343 scopus 로고    scopus 로고
    • Current switching by conformational change in a pi-sigma-pi molecular wire
    • Pati R and Karna S P 2004 Current switching by conformational change in a pi-sigma-pi molecular wire Phys. Rev. B 69 155419
    • (2004) Phys. Rev. , vol.69 , Issue.15 , pp. 155419
    • Pati, R.1    Karna, S.P.2
  • 54
    • 33646738424 scopus 로고    scopus 로고
    • Interface energetics and level alignment at covalent metal-molecule junctions: Pi-conjugated thiols on gold
    • Heimel G, Romaner L, Bredas J-L and Zojer E 2006 Interface energetics and level alignment at covalent metal-molecule junctions: pi-conjugated thiols on gold Phys. Rev. Lett. 96 196806
    • (2006) Phys. Rev. Lett. , vol.96 , Issue.19 , pp. 196806
    • Heimel, G.1    Romaner, L.2    Bredas, J.-L.3    Zojer, E.4
  • 55
    • 23144456423 scopus 로고    scopus 로고
    • Electromechanical and conductance switching properties of single oligothiophene molecules
    • Xu B Q, Li X L, Xiao X Y, Sakaguchi H and Tao N J 2005 Electromechanical and conductance switching properties of single oligothiophene molecules Nano Lett. 5 1491-5
    • (2005) Nano Lett. , vol.5 , Issue.7 , pp. 1491-1495
    • Xu, B.Q.1    Li, X.L.2    Xiao, X.Y.3    Sakaguchi, H.4    Tao, N.J.5
  • 56
    • 33846092076 scopus 로고    scopus 로고
    • Inelastic electron tunneling spectroscopy and vibrational coupling
    • Yan L 2006 Inelastic electron tunneling spectroscopy and vibrational coupling J. Phys. Chem. A 110 13249-52
    • (2006) J. Phys. Chem. , vol.110 , Issue.49 , pp. 13249-13252
    • Yan, L.1
  • 59
    • 32044434206 scopus 로고    scopus 로고
    • Molecular signatures in the transport properties of molecular wire junctions: What makes a junction 'molecular'?
    • Troisi A and Ratner M A 2006 Molecular signatures in the transport properties of molecular wire junctions: what makes a junction 'molecular'? Small 2 172-81
    • (2006) Small , vol.2 , pp. 172-181
    • Troisi, A.1    Ratner, M.A.2
  • 60
    • 3042693661 scopus 로고    scopus 로고
    • Theoretical interpretation of intrinsic line widths observed in inelastic electron tunneling scattering experiments
    • Seminario J M and Cordova L E 2004 Theoretical interpretation of intrinsic line widths observed in inelastic electron tunneling scattering experiments J. Phys. Chem. A 108 5142-44
    • (2004) J. Phys. Chem. , vol.108 , Issue.24 , pp. 5142-5144
    • Seminario, J.M.1    Cordova, L.E.2
  • 61
    • 33644530067 scopus 로고    scopus 로고
    • Energy correctors for accurate prediction of molecular energies
    • Seminario J M, Maffei M G, Agapito L A and Salazar P F 2006 Energy correctors for accurate prediction of molecular energies J. Phys. Chem. A 110 1060-4
    • (2006) J. Phys. Chem. , vol.110 , Issue.3 , pp. 1060-1064
    • Seminario, J.M.1    Maffei, M.G.2    Agapito, L.A.3    Salazar, P.F.4
  • 62
    • 33645802024 scopus 로고    scopus 로고
    • Performance of multiplicity-based energy correctors for molecules containing second-row elements
    • Agapito L A, Maffei M G, Salazar P F and Seminario J M 2006 Performance of multiplicity-based energy correctors for molecules containing second-row elements J. Phys. Chem. A 110 4260-5
    • (2006) J. Phys. Chem. , vol.110 , Issue.12 , pp. 4260-4265
    • Agapito, L.A.1    Maffei, M.G.2    Salazar, P.F.3    Seminario, J.M.4
  • 63
    • 84987089964 scopus 로고
    • A study of small systems containing H and O atoms using nonlocal functionals: Comparisons with ab initio and experiment
    • Seminario J M 1994 A study of small systems containing H and O atoms using nonlocal functionals: comparisons with ab initio and experiment Int. J. Quantum Chem. S28 655-66
    • (1994) Int. J. Quantum Chem. , vol.52 , Issue.S28 , pp. 655-666
    • Seminario, J.M.1
  • 64
    • 0010846797 scopus 로고
    • Energetics using DFT: Comparisons to precise ab initio and experiment
    • Seminario J M 1993 Energetics using DFT: comparisons to precise ab initio and experiment Chem. Phys. Lett. 206 547-54
    • (1993) Chem. Phys. Lett. , vol.206 , Issue.5-6 , pp. 547-554
    • Seminario, J.M.1
  • 66
    • 0001307995 scopus 로고
    • Ab initio approach to molecular-crystals-a periodic Hartree-Fock study of crystalline urea
    • Dovesi R, Causa M, Orlando R, Roetti C and Saunders V R 1990 Ab initio approach to molecular-crystals-a periodic Hartree-Fock study of crystalline urea J. Chem. Phys. 92 7402-11
    • (1990) J. Chem. Phys. , vol.92 , Issue.12 , pp. 7402-7411
    • Dovesi, R.1    Causa, M.2    Orlando, R.3    Roetti, C.4    Saunders, V.R.5
  • 68
  • 69
    • 7944226772 scopus 로고    scopus 로고
    • Clustering effects on discontinuous gold film nanocells
    • Seminario J M et al 2004 Clustering effects on discontinuous gold film nanocells J. Nanosci. Nanotechnol. 4 907-17
    • (2004) J. Nanosci. Nanotechnol. , vol.4 , Issue.7 , pp. 907-917
    • Seminario, J.M.1    Al, E.2
  • 70
    • 0000189651 scopus 로고
    • Density-functional thermochemistry. III. the role of exact exchange
    • Becke A D 1993 Density-functional thermochemistry. III. The role of exact exchange J. Chem. Phys. 98 5648-52
    • (1993) J. Chem. Phys. , vol.98 , Issue.7 , pp. 5648-5652
    • Becke, A.D.1
  • 71
    • 33645898818 scopus 로고
    • Accurate and simple analytic representation of the electron-gas correlation energy
    • Perdew J P and Wang Y 1992 Accurate and simple analytic representation of the electron-gas correlation energy Phys. Rev. B 45 13244-9
    • (1992) Phys. Rev. , vol.45 , Issue.23 , pp. 13244-13249
    • Perdew, J.P.1    Wang, Y.2
  • 72
    • 23244460838 scopus 로고
    • Atoms, molecules, solids, and surfaces: Applications of the generalized gradient approximation for exchange and correlation
    • Perdew J P, Chevary J A, Vosko S H, Jackson K A, Pederson M R, Singh D J and Fiolhais C 1992 Atoms, molecules, solids, and surfaces: applications of the generalized gradient approximation for exchange and correlation Phys. Rev. B 46 6671-87
    • (1992) Phys. Rev. , vol.46 , Issue.11 , pp. 6671-6687
    • Perdew, J.P.1    Chevary, J.A.2    Vosko, S.H.3    Jackson, K.A.4    Pederson, M.R.5    Singh, D.J.6    Fiolhais, C.7
  • 73
    • 27344448074 scopus 로고
    • Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals
    • Hay P J and Wadt W R 1985 Ab initio effective core potentials for molecular calculations. Potentials for K to Au including the outermost core orbitals J. Chem. Phys. 82 299-310
    • (1985) J. Chem. Phys. , vol.82 , Issue.1 , pp. 299-310
    • Hay, P.J.1    Wadt, W.R.2
  • 74
    • 33745770836 scopus 로고
    • Ab initio effective core potentials for molecular calculations. Potentials for transition metal atoms Sc to Hg
    • Hay P J and Wadt W R 1985 Ab initio effective core potentials for molecular calculations. Potentials for transition metal atoms Sc to Hg J. Chem. Phys. 82 270-83
    • (1985) J. Chem. Phys. , vol.82 , Issue.1 , pp. 270-283
    • Hay, P.J.1    Wadt, W.R.2
  • 75
    • 33748545144 scopus 로고
    • The influence of polarization functions on molecular orbital hydrogenation energies
    • Hariharan P C and Pople J A 1973 The influence of polarization functions on molecular orbital hydrogenation energies Theor. Chim. Acta 28 213-22
    • (1973) Theor. Chim. Acta , vol.28 , Issue.3 , pp. 213-222
    • Hariharan, P.C.1    Pople, J.A.2
  • 77
    • 0027657392 scopus 로고
    • On the chemisorption and dissociation of HSCH3 on the Au(111) surface
    • Sellers H 1993 On the chemisorption and dissociation of HSCH3 on the Au(111) surface Surf. Sci. 294 99-107
    • (1993) Surf. Sci. , vol.294 , Issue.1-2 , pp. 99-107
    • Sellers, H.1
  • 78
    • 0345979435 scopus 로고    scopus 로고
    • Formation and structure of self-assembled monolayers
    • Ulman A 1996 Formation and structure of self-assembled monolayers Chem. Rev. 96 1533-54
    • (1996) Chem. Rev. , vol.96 , Issue.4 , pp. 1533-1554
    • Ulman, A.1
  • 80
    • 0037371714 scopus 로고    scopus 로고
    • Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(111) surfaces via thiol and thiolate bonds
    • Stokbro K, Taylor J, Brandbyge M, Mozos J L and Ordejón P 2003 Theoretical study of the nonlinear conductance of Di-thiol benzene coupled to Au(111) surfaces via thiol and thiolate bonds Comput. Mater. Sci. 27 151-60
    • (2003) Comput. Mater. Sci. , vol.27 , Issue.1-2 , pp. 151-160
    • Stokbro, K.1    Taylor, J.2    Brandbyge, M.3    Mozos, J.L.4    Ordejón, P.5
  • 82
    • 0037138513 scopus 로고    scopus 로고
    • Modeling image potential surface states on silver and gold surfaces covered with self-assembled monolayers of alkanethiols and alkaneselenols
    • Clark B K, Standard J M, Gregory B W and Hall A D 2002 Modeling image potential surface states on silver and gold surfaces covered with self-assembled monolayers of alkanethiols and alkaneselenols Surf. Sci. 498 285-92
    • (2002) Surf. Sci. , vol.498 , Issue.3 , pp. 285-292
    • Clark, B.K.1    Standard, J.M.2    Gregory, B.W.3    Hall, A.D.4
  • 83
    • 35748975493 scopus 로고
    • Observation of surface states on gold films by electron tunneling spectroscopy
    • Lambe J, Thakoor A P and Khanna S K 1984 Observation of surface states on gold films by electron tunneling spectroscopy J. Vac. Sci. Technol. A 2 792-4
    • (1984) J. Vac. Sci. Technol. , vol.2 , Issue.2 , pp. 792-794
    • Lambe, J.1    Thakoor, A.P.2    Khanna, S.K.3
  • 84
    • 0000912529 scopus 로고
    • Structure and binding of alkanethiolates on gold and silver surfaces: Implications for self-assembled monolayers
    • Sellers H, Ulman A, Shnitman Y and Eilers J E 1993 Structure and binding of alkanethiolates on gold and silver surfaces: implications for self-assembled monolayers J. Am. Chem. Soc. 115 9389-401
    • (1993) J. Am. Chem. Soc. , vol.115 , Issue.21 , pp. 9389-9401
    • Sellers, H.1    Ulman, A.2    Shnitman, Y.3    Eilers, J.E.4
  • 85


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