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Volumn 70, Issue 23, 2004, Pages 1-4

Photodesorption of oxygen from carbon nanotubes

Author keywords

[No Author keywords available]

Indexed keywords

CARBON NANOTUBE; OXYGEN;

EID: 13944275867     PISSN: 10980121     EISSN: 1550235X     Source Type: Journal    
DOI: 10.1103/PhysRevB.70.233408     Document Type: Article
Times cited : (23)

References (29)
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    • note
    • We have found our results not to depend strongly on the exchange-correlation functional used in DFT. The forces acting on the oxygen atom in the Auger final state, obtained using GGA, were generally stronger than LDA-based forces. Consequently, the predicted photo-induced oxygen desorption is activation-free both in GGA and LDA and should occur even faster in a GGA than in our LDA simulation.
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    • N. Troullier and J. L. Martins, Phys. Rev. B 43, 1993 (1991); L. Kleinman and D. M. Bylander, Phys. Rev. Lett. 48, 1425 (1982).
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    • Troullier, N.1    Martins, J.L.2
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    • L.-C. Qin et al., Nature (London) 408, 50 (2000); N. Wang et al., ibid. 408, 50 (2000); T. Hayashi et al., Nano Lett. 3, 887 (2003).
    • (2000) Nature (London) , vol.408 , pp. 50
    • Qin, L.-C.1
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    • L.-C. Qin et al., Nature (London) 408, 50 (2000); N. Wang et al., ibid. 408, 50 (2000); T. Hayashi et al., Nano Lett. 3, 887 (2003).
    • (2000) Nature (London) , vol.408 , pp. 50
    • Wang, N.1
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    • L.-C. Qin et al., Nature (London) 408, 50 (2000); N. Wang et al., ibid. 408, 50 (2000); T. Hayashi et al., Nano Lett. 3, 887 (2003).
    • (2003) Nano Lett. , vol.3 , pp. 887
    • Hayashi, T.1
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    • note
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  • 23
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    • note
    • The calculated excitation energy of 33 eV is based on the total energy difference between the ground and the excited states within LDA.
  • 24
    • 13944258597 scopus 로고    scopus 로고
    • note
    • In our simplified description, we exclude the four valence electrons in the O 2p level from the discussion because they are not affected by the Auger process.
  • 25
    • 13944252184 scopus 로고    scopus 로고
    • note
    • To treat adequately the +1e net charge per unit cell in the Auger final state, we superposed a uniform negative background charge to keep the system charge neutral. The negative background charge was treated separately from the real charges in the system to avoid fictitious Coulomb interactions, which may otherwise cause artifacts in systems with periodic boundary conditions.
  • 26
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    • S. Berber et al., Physica B 323, 78 (2003).
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    • note
    • 5 state.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.