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Volumn 126, Issue 42, 2004, Pages 13827-13837

Optical properties of silicon clusters in the presence of water: A first principles theoretical analysis

Author keywords

[No Author keywords available]

Indexed keywords

ABSORPTION; HYDROGEN; OPTICAL PROPERTIES; OXYGEN; SEMICONDUCTOR QUANTUM DOTS; WATER;

EID: 6444239886     PISSN: 00027863     EISSN: None     Source Type: Journal    
DOI: 10.1021/ja048038p     Document Type: Article
Times cited : (33)

References (57)
  • 16
    • 6444223425 scopus 로고    scopus 로고
    • note
    • This picture is analogous to optically active point defects in solids, where defect states are introduced within the optical band gap of the solid, such that the optical properties of the combined system can be attributed to the defect rather than to the solid.
  • 17
    • 6444232114 scopus 로고    scopus 로고
    • note
    • The solvation energy is defined as [E(solute) + E(solvent)] - E(solute + solvent), where E(solute) is the total energy of the isolated solute; E(solvent) is the total energy of the pure solvent; and E(solute + solvent) is the total energy of the solvated system.
  • 31
    • 6444237334 scopus 로고    scopus 로고
    • note
    • In practice, we use a plane-wave cutoff of 69 Ry, which leads to more efficient grid dimensions for fast Fourier transforms.
  • 37
    • 6444231441 scopus 로고    scopus 로고
    • note
    • We use an imaginary time-step of 0.05 au for the diffusion Monte Carlo calculation.
  • 47
    • 6444240458 scopus 로고    scopus 로고
    • note
    • 5 clusters as a change in the type of GGA functional from PBE to PW91.
  • 52
    • 6444244030 scopus 로고    scopus 로고
    • note
    • 51
  • 53
    • 6444232115 scopus 로고    scopus 로고
    • note
    • For the final 1.5 ps of the simulation, the time-step is increased to 3 au, while the fictitious electron mass was kept fixed at 276 au.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.