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Volumn 78, Issue 23, 2008, Pages

Effects of isotope substitution on local heating and inelastic current in hydrogen molecular junctions

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EID: 58149236708     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.78.233310     Document Type: Article
Times cited : (8)

References (34)
  • 1
  • 3
    • 33947272067 scopus 로고    scopus 로고
    • 10.1038/nnano.2006.130
    • N. J. Tao, Nat. Nanotechnol. 1, 173 (2006). 10.1038/nnano.2006.130
    • (2006) Nat. Nanotechnol. , vol.1 , pp. 173
    • Tao, N.J.1
  • 26
    • 25344463656 scopus 로고
    • 10.1103/PhysRevB.52.5335;
    • N. D. Lang, Phys. Rev. B 52, 5335 (1995) 10.1103/PhysRevB.52.5335
    • (1995) Phys. Rev. B , vol.52 , pp. 5335
    • Lang, N.D.1
  • 27
    • 0037081414 scopus 로고    scopus 로고
    • 10.1103/PhysRevB.65.045402
    • M. Di Ventra and N. D. Lang, Phys. Rev. B 65, 045402 (2001). 10.1103/PhysRevB.65.045402
    • (2001) Phys. Rev. B , vol.65 , pp. 045402
    • Di Ventra, M.1    Lang, N.D.2
  • 28
    • 58149267000 scopus 로고    scopus 로고
    • Density-functional theory in local-density approximation may underestimate the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap for certain molecules. Quantitative description may not be accurate for insulating molecule. However, the hydrogen junction is in conducting state which lies in the reliable regime that the current approach can be applied.
    • Density-functional theory in local-density approximation may underestimate the highest occupied molecular orbital (HOMO)-lowest unoccupied molecular orbital (LUMO) gap for certain molecules. Quantitative description may not be accurate for insulating molecule. However, the hydrogen junction is in conducting state which lies in the reliable regime that the current approach can be applied.
  • 30
    • 58149270312 scopus 로고    scopus 로고
    • We employed the GAUSSIAN03 program to evaluate the vibrational modes of H2, D2, and HD molecule bonding to two Pt atoms at DFT level.
    • We employed the GAUSSIAN03 program to evaluate the vibrational modes of H2, D2, and HD molecule bonding to two Pt atoms at DFT level.
  • 31
    • 0006235902 scopus 로고    scopus 로고
    • We estimated the thermal current to dissipate the heat to electrodes following the weak link model by 10.1103/PhysRevB.64.155320;
    • We estimated the thermal current to dissipate the heat to electrodes following the weak link model by K. R. Patton and M. R. Geller, Phys. Rev. B 64, 155320 (2001). The Young's modulus Y≈2.748× 1011 dyne/ cm2 was calculated with total-energy calculations. We selected the effective length and effective cross section as l≈1.86 a.u. and A≈3.14 (a.u.) 2, respectively. Although these parameters may quantitatively affect the magnitude of thermal current, the features of local heating are highly consistent within the reasonable range of tunable parameters. The spectral densities were estimated from the dispersion relation of the surface phonon in Pt: vL ≈3.60× 105 cm/s and vT ≈1.78× 105 cm/s 10.1103/PhysRevB.64.155320
    • (2001) Phys. Rev. B , vol.64 , pp. 155320
    • Patton, K.R.1    Geller, M.R.2
  • 32
    • 28244497032 scopus 로고    scopus 로고
    • see, for example, 10.1103/PhysRevB.71.245409
    • see, for example, S. Hong, T. S. Rahman, R. Heid, and K. P. Bohnen, Phys. Rev. B 71, 245409 (2005). 10.1103/PhysRevB.71.245409
    • (2005) Phys. Rev. B , vol.71 , pp. 245409
    • Hong, S.1    Rahman, T.S.2    Heid, R.3    Bohnen, K.P.4


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.