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Volumn 107, Issue 49, 2003, Pages 13608-13615

Dynamics of an excess electron at metal/polar interfaces

Author keywords

[No Author keywords available]

Indexed keywords

COMPUTER SIMULATION; ELECTRONS; GLASS; HYDROGEN BONDS; METHANOL; MOLECULAR DYNAMICS; PHOTOELECTRON SPECTROSCOPY; TEMPERATURE;

EID: 0346255395     PISSN: 15206106     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp022665o     Document Type: Article
Times cited : (6)

References (75)
  • 22
    • 85087595110 scopus 로고    scopus 로고
    • 1/3
    • 1/3.
  • 24
    • 0346980584 scopus 로고    scopus 로고
    • note
    • The use of the Ewald summation technique for ionic systems has been criticized for its artificial periodicity and a few other artifacts which arise using this method. See ref 75.
  • 26
    • 0347611522 scopus 로고    scopus 로고
    • There does not exist a symmetry factor of 1/2 in the evaluation of this long range correction factor
    • There does not exist a symmetry factor of 1/2 in the evaluation of this long range correction factor.
  • 32
    • 0347611523 scopus 로고    scopus 로고
    • note
    • The optimized geometry of 5 Pt atoms in a singlet spin state has been used throughout the present study. Although a cluster of 5 Pt atoms has a septuplet ground state at the present level of theory, the singlet state has the greatest interaction with a methamol molecule.
  • 39
    • 0004254735 scopus 로고    scopus 로고
    • Schrodinger, Inc.: Portland, OR
    • Jaguar 3.5; Schrodinger, Inc.: Portland, OR, 1998.
    • (1998) Jaguar 3.5
  • 40
    • 85087593422 scopus 로고    scopus 로고
    • note
    • 4 at the top, center and bridging sites of the optimized singlet platinum cluster. A total of nine structures were used in the fitting with an rms error of 0.11 kcal/mol for the reported potential.
  • 59
    • 0347611521 scopus 로고    scopus 로고
    • note
    • Previous TPPE studies have shown that only a single metal-substrate decoupled electronic state is observed when the surface is coated with multiple layers of methanol. Consequently, we have not included an image potential in these simulations as these results have shown that the excess electron is effectively screened from the metal surface at high coverage.
  • 60
    • 0346980582 scopus 로고    scopus 로고
    • note
    • It is difficult to ascertain the absolute length of the response due to insufficient statistical sampling.
  • 61
    • 0348241455 scopus 로고    scopus 로고
    • note
    • It is difficult to unambiguously fit the shortest time scale equilibrium response to either Gaussian or exponential dynamics. Using either functional form gives short time scale components on the order of 100 fs.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.