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Volumn 475, Issue 1-3, 2009, Pages 82-85

Molecular and atomic adsorption of hydrogen on TiO2 nanotubes: An ab initio study

Author keywords

[No Author keywords available]

Indexed keywords

AB INITIO STUDY; ADSORPTION MODES; ANATASE TIO; ATOMIC ADSORPTIONS; HYDROGEN ATOMS; HYDROGEN CONCENTRATION; HYDROGEN MOLECULE; HYDROGEN SENSOR; SEMICONDUCTOR-TO-METAL TRANSITIONS; TI ATOMS; TIO;

EID: 66349118570     PISSN: 00092614     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.cplett.2009.05.018     Document Type: Article
Times cited : (59)

References (34)
  • 23
    • 66349129224 scopus 로고    scopus 로고
    • In principle, the second-order Møller-Plesset perturbation (MP2) [C. Møller, M.S. Plesset, Phys. Rev. 46 (1934) 618] calculations or coupled-cluster calculations with single and double substitutions and with noniterative triple corrections [CCSD(T)] [J.A. Pople, M. Head-Gordon, K. Raghavachari, J. Chem. Phys. 87 (1987) 5968] are typically required to accurately evaluate the vdW interaction. Those kinds of calculations, however, are always very time-consuming and only suitable for smaller molecule systems yet. Hence much effort is devoted to the search of proper exchange-correlation functional for DFT calculations in describing the vdW interaction [for example, see Ref. [24]; X. Xu, W.A. Goddard III, Proc. Natl. Acad. Sci. 101 (2006) 2673].
    • In principle, the second-order Møller-Plesset perturbation (MP2) [C. Møller, M.S. Plesset, Phys. Rev. 46 (1934) 618] calculations or coupled-cluster calculations with single and double substitutions and with noniterative triple corrections [CCSD(T)] [J.A. Pople, M. Head-Gordon, K. Raghavachari, J. Chem. Phys. 87 (1987) 5968] are typically required to accurately evaluate the vdW interaction. Those kinds of calculations, however, are always very time-consuming and only suitable for smaller molecule systems yet. Hence much effort is devoted to the search of proper exchange-correlation functional for DFT calculations in describing the vdW interaction [for example, see Ref. [24]; X. Xu, W.A. Goddard III, Proc. Natl. Acad. Sci. 101 (2006) 2673].


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.