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Study of carbon atomic wire C5 in the laser field by time-dependent density functional theory

Wang Zhi-Ping Chen Jian Wu Shou-Yu Wu Ya-Min

Study of carbon atomic wire C5 in the laser field by time-dependent density functional theory

Wang Zhi-Ping, Chen Jian, Wu Shou-Yu, Wu Ya-Min
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  • Combining the time-dependent density functional theory with molecular dynamics of ions the excitation of the carbon wire C5 is explored. It is found that the stronger the laser intensity, the more energies are absorbed by C5 and the earlier the ionization takes place and the more electrons are emitted when considering the effect of the laser intensity on the excitation of the carbon wire C5. The study of the influence of the polarization of the laser pulse on the excitation of C5 indicates that the ionization is enhanced and the dipole moment along the laser polarization is strengthened when the laser polarization is along the molecular axis, and the x-direction polarized laser pulse can only excite the dipole oscillation along the x axis, and the y-direction polarized one can only excite Dy. Furthermore, it is found that the synchronicity of the vibration of carbon bonds changes a little due to the enhanced ionization when the laser polarization is along the molecular axis, while the vibration modes of ionized carbon wire C5 are the same as those of the neutral carbon wire C5.
    • Funds: Project supported by the National Natural Science Foundation of China (Grant No. 61178032), the Fundamental Research Fund for the Central Universities , China (Grant No. JUSRP11A21), and the Eleven Five Planning Issues for Higher Education of Jiangsu Province, China (Grant No. JS053).
    [1]

    Kroto H W, Heath J R, O'Brien S C, Curl R F, Smalley R E 1985 Nature 318 162

    [2]

    Prinzbach H, Weiler A, Landenberger P, Wahl F, Wörth J, Scott T L, Gelmont M, Olevano D, Issendorff B V 2000 Nature 407 60

    [3]

    Orden A V, Saykally R J 1998 Chem. Rev. 98 2313

    [4]

    Massö H, Senent M L 2009 J. Phys. Chem. A 113 12404

    [5]

    Thaddeus P, McCarthy M C 2001 Spectrochim. Acta A 57 757

    [6]

    Maier J P, Walker G A H, Bohlender D A 2004 Astrophys. J. 602 286

    [7]

    Senent M L, Hochlaf M 2010 Astrophys. J. 708 1452

    [8]

    Galli G, Martin R M, Car R, Parrinello M 1989 Phys. Rev. Lett. 62 555

    [9]

    Lu Z Y, Wang C Z, Ho K M 2000 Phys. Rev. B 61 2329

    [10]

    Massö H, Senent M L, Rosmus P, Hochlaf M 2006 J. Chem. Phys. 124 234304

    [11]

    Chen X R, Bai Y L, Zhou X L, Yang X D 2003 Chem. Phys. Lett. 380 330

    [12]

    Jones R O 1999 J. Chem. Phys. 110 5189

    [13]

    Ravagnan L, Manini N, Cinquanta E, Onida G, Sangalli D, Motta C, Devetta M, Bordoni A, Piseri P, Milani P 2009 Phys. Rev. Lett. 102 245502

    [14]

    Cahangirov S, Topsakal M, Ciraci S 2010 Phys. Rev. B 82 195444

    [15]

    Lang N D, Avouris P 2000 Phys. Rev. Lett. 84 358

    [16]

    Wang B, Wei Y D, Wang J 2012 Phys. Rev. B 86 035414

    [17]

    Jaroń-Becker A, Becker A, Faisal F H M 2004 Phys. Rev. A 69 023410

    [18]

    Xu G L, Zhang X Z, Sun J F, Xie A D, Zhu Z H 2006 J. Atom. Mol. Phys. 23 164 (in Chinese) [徐国亮, 张现周, 孙金锋, 谢安东, 朱正和 2006 原子与分子物理学报 23 164]

    [19]

    Gross E K U, Kohn W 1990 Adv. Quant. Chem. 21 255

    [20]

    Goedecker S, Teter M, Hutter J 1996 Phys. Rev. B 54 1703

    [21]

    Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

    [22]

    Legrand C, Suraud E, Reinhard P G 2002 J. Phys. B 35 1115

    [23]

    Faisal F H M 1987 Theory of Multiphoton Processes (New York: Plenum)

    [24]

    Hairer E, Lubich C, Wanner G 2003 Acta Numerica 12 399

    [25]

    Calvayrac F, Reinhard P G, Suraud E, Ullrich C A 2000 Phys. Rep. 337 493

    [26]

    Massó H, Veryazov V, Malmqvist P Å, Roos B O, Senent M L 2007 J. Chem. Phys. 127 154318

    [27]

    Bernath P T, Hinkle K H, Keady J J 1989 Science 244 562

  • [1]

    Kroto H W, Heath J R, O'Brien S C, Curl R F, Smalley R E 1985 Nature 318 162

    [2]

    Prinzbach H, Weiler A, Landenberger P, Wahl F, Wörth J, Scott T L, Gelmont M, Olevano D, Issendorff B V 2000 Nature 407 60

    [3]

    Orden A V, Saykally R J 1998 Chem. Rev. 98 2313

    [4]

    Massö H, Senent M L 2009 J. Phys. Chem. A 113 12404

    [5]

    Thaddeus P, McCarthy M C 2001 Spectrochim. Acta A 57 757

    [6]

    Maier J P, Walker G A H, Bohlender D A 2004 Astrophys. J. 602 286

    [7]

    Senent M L, Hochlaf M 2010 Astrophys. J. 708 1452

    [8]

    Galli G, Martin R M, Car R, Parrinello M 1989 Phys. Rev. Lett. 62 555

    [9]

    Lu Z Y, Wang C Z, Ho K M 2000 Phys. Rev. B 61 2329

    [10]

    Massö H, Senent M L, Rosmus P, Hochlaf M 2006 J. Chem. Phys. 124 234304

    [11]

    Chen X R, Bai Y L, Zhou X L, Yang X D 2003 Chem. Phys. Lett. 380 330

    [12]

    Jones R O 1999 J. Chem. Phys. 110 5189

    [13]

    Ravagnan L, Manini N, Cinquanta E, Onida G, Sangalli D, Motta C, Devetta M, Bordoni A, Piseri P, Milani P 2009 Phys. Rev. Lett. 102 245502

    [14]

    Cahangirov S, Topsakal M, Ciraci S 2010 Phys. Rev. B 82 195444

    [15]

    Lang N D, Avouris P 2000 Phys. Rev. Lett. 84 358

    [16]

    Wang B, Wei Y D, Wang J 2012 Phys. Rev. B 86 035414

    [17]

    Jaroń-Becker A, Becker A, Faisal F H M 2004 Phys. Rev. A 69 023410

    [18]

    Xu G L, Zhang X Z, Sun J F, Xie A D, Zhu Z H 2006 J. Atom. Mol. Phys. 23 164 (in Chinese) [徐国亮, 张现周, 孙金锋, 谢安东, 朱正和 2006 原子与分子物理学报 23 164]

    [19]

    Gross E K U, Kohn W 1990 Adv. Quant. Chem. 21 255

    [20]

    Goedecker S, Teter M, Hutter J 1996 Phys. Rev. B 54 1703

    [21]

    Perdew J P, Wang Y 1992 Phys. Rev. B 45 13244

    [22]

    Legrand C, Suraud E, Reinhard P G 2002 J. Phys. B 35 1115

    [23]

    Faisal F H M 1987 Theory of Multiphoton Processes (New York: Plenum)

    [24]

    Hairer E, Lubich C, Wanner G 2003 Acta Numerica 12 399

    [25]

    Calvayrac F, Reinhard P G, Suraud E, Ullrich C A 2000 Phys. Rep. 337 493

    [26]

    Massó H, Veryazov V, Malmqvist P Å, Roos B O, Senent M L 2007 J. Chem. Phys. 127 154318

    [27]

    Bernath P T, Hinkle K H, Keady J J 1989 Science 244 562

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  • Received Date:  16 January 2013
  • Accepted Date:  02 March 2013
  • Published Online:  20 June 2013

Study of carbon atomic wire C5 in the laser field by time-dependent density functional theory

  • 1. School of Science, Jiangnan University, Wuxi 214122, China
Fund Project:  Project supported by the National Natural Science Foundation of China (Grant No. 61178032), the Fundamental Research Fund for the Central Universities , China (Grant No. JUSRP11A21), and the Eleven Five Planning Issues for Higher Education of Jiangsu Province, China (Grant No. JS053).

Abstract: Combining the time-dependent density functional theory with molecular dynamics of ions the excitation of the carbon wire C5 is explored. It is found that the stronger the laser intensity, the more energies are absorbed by C5 and the earlier the ionization takes place and the more electrons are emitted when considering the effect of the laser intensity on the excitation of the carbon wire C5. The study of the influence of the polarization of the laser pulse on the excitation of C5 indicates that the ionization is enhanced and the dipole moment along the laser polarization is strengthened when the laser polarization is along the molecular axis, and the x-direction polarized laser pulse can only excite the dipole oscillation along the x axis, and the y-direction polarized one can only excite Dy. Furthermore, it is found that the synchronicity of the vibration of carbon bonds changes a little due to the enhanced ionization when the laser polarization is along the molecular axis, while the vibration modes of ionized carbon wire C5 are the same as those of the neutral carbon wire C5.

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