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Volumn 114, Issue 15, 2010, Pages 7045-7053

Water adsorption on native and hydrogenated diamond (001) surfaces

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO CALCULATIONS; ADSORPTION MODES; BIOLOGICAL ENVIRONMENTS; DEVICE TECHNOLOGIES; DIAMOND SURFACES; DIAMOND(001); HUMID ENVIRONMENT; HYDROGENATED DIAMOND; KEY FACTORS; MICROSCOPIC DESCRIPTION; SI(001) SURFACES; TRIBOLOGICAL PERFORMANCE; VAN DER WAALS INTERACTIONS; WATER ADSORPTION; WATER INTERACTIONS;

EID: 77951127150     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp910971e     Document Type: Article
Times cited : (49)

References (54)
  • 35
    • 77951123708 scopus 로고    scopus 로고
    • The lattice parameter of bulk diamond obtained within the revPBE+LAPs computational scheme is 0.3% shorter than that obtained within the PBE one. Thus, geometrical cohesive properties of diamond are similarly described by the two approaches
    • The lattice parameter of bulk diamond obtained within the revPBE+LAPs computational scheme is 0.3% shorter than that obtained within the PBE one. Thus, geometrical cohesive properties of diamond are similarly described by the two approaches.
  • 37
    • 77951136154 scopus 로고    scopus 로고
    • We calculated an energy difference of 0.3 kJ/mol when comparing an 8 - 4 MP grid to a 12 - 6 MP grid for the calculation of water adsorption in the (2 - 1) cell
    • We calculated an energy difference of 0.3 kJ/mol when comparing an 8 - 4 MP grid to a 12 - 6 MP grid for the calculation of water adsorption in the (2 - 1) cell.
  • 50
    • 77951132207 scopus 로고    scopus 로고
    • As an initial state for the dissoiative proess of Figure 4 b, we considered a molecularly adsorbed configuration that does not correspond to the PES minima which is loated above the trench. Since the PES obtained for molecular adsorption is smooth, we can imagine the precursor molecularly adsorbed state as quite deloalized
    • As an initial state for the dissoiative proess of Figure 4 b, we considered a molecularly adsorbed configuration that does not correspond to the PES minima which is loated above the trench. Since the PES obtained for molecular adsorption is smooth, we can imagine the precursor molecularly adsorbed state as quite deloalized.
  • 51
    • 77951108258 scopus 로고    scopus 로고
    • The DFT-PBE results obtained for the proess of Figure 4 b can be compared to the DFT+LAPs ones because interfragment interactions are negligible in this configuration
    • The DFT-PBE results obtained for the proess of Figure 4 b can be compared to the DFT+LAPs ones because interfragment interactions are negligible in this configuration.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.