Acta Optica Sinica, Volume. 38, Issue 9, 0902002(2018)
Modulation Characteristic of External Electric Field on Electronic Structure and Spectrum of One-Dimensional (SiO2)10 Molecular with Single Chain
Figures & Tables(7)
Fig. 1. Structure of ground state for one-dimensional (SiO2)10 molecule with single chain
Fig. 2. Contour plot of variation of electronic density for one-dimensional (SiO2)10 molecule with single chain. (a) F = 0.0050 a.u.;(b) F = -0.0050 a.u.
Fig. 3. Ultraviolet absorption spectra of one-dimensional (SiO2)10 molecule with single chain at external electric fields with different intensities
Table 1. Some optimized bond length of ground state for one-dimensional (SiO2)10 molecule with single chain at different applied external electric fields
View tableTable 1. Some optimized bond length of ground state for one-dimensional (SiO2)10 molecule with single chain at different applied external electric fields
F /a.u.Bond length/(10-10m) 1Si-4O 2Si-4O 1Si-6O 2Si-10O 26Si-29O 23Si-30O -0.0050 1.6586 1.6935 1.6941 1.6592 1.5111 1.5185 -0.0040 1.6618 1.6891 1.6896 1.6624 1.5114 1.5178 -0.0030 1.6651 1.6855 1.6861 1.6656 1.5121 1.5169 -0.0020 1.6684 1.6820 1.6826 1.6690 1.5129 1.5161 -0.0010 1.6717 1.6785 1.6791 1.6723 1.5136 1.5152 0 1.6751 1.6751 1.6757 1.6757 1.5143 1.5143 Ref.[10] 1.6800 1.6800 1.6800 1.6800 1.5100 1.5100 0.0010 1.6785 1.6717 1.6723 1.6791 1.5152 1.5136 0.0020 1.6820 1.6684 1.6690 1.6826 1.5161 1.5129 0.0030 1.6855 1.6651 1.6656 1.6861 1.5169 1.5121 0.0040 1.6891 1.6618 1.6624 1.6896 1.5178 1.5114 0.0050 1.6935 1.6586 1.6592 1.6941 1.5185 1.5111
Table 2. Some optimized bond angle of ground state for one-dimensional (SiO2)10 molecule with single chain at different applied external electric fields
View tableTable 2. Some optimized bond angle of ground state for one-dimensional (SiO2)10 molecule with single chain at different applied external electric fields
F /a.u.Angle/(°) 4O-1Si-5O 1Si-4O-2Si 4O-2Si-5O -0.0050 91.027 90.162 88.649 -0.0040 90.759 90.171 88.900 -0.0030 90.527 90.167 89.133 -0.0020 90.295 90.169 89.367 -0.0010 90.064 90.169 89.599 0 89.835 90.162 89.835 Ref.[10] 89.800 90.200 89.800 0.0010 89.599 90.169 90.064 0.0020 89.367 90.169 90.295 0.0030 89.133 90.167 90.527 0.0040 88.900 90.171 90.759 0.0050 88.649 90.162 91.027
Table 3. EH,EL,Egapsand EF for one-dimensional (SiO2)10 molecule with single chain at applied external electric field with different intensities
View tableTable 3. EH,EL,Egapsand EF for one-dimensional (SiO2)10 molecule with single chain at applied external electric field with different intensities
F /a.u.E H/a.u.E L/a.u.E gaps/eVE F/eV-0.0050 -0.23370 -0.16166 1.960309 -5.379150 -0.0040 -0.25362 -0.14812 2.870803 -5.465954 -0.0030 -0.27343 -0.13482 3.771772 -5.554527 -0.0020 -0.29323 -0.12165 4.668932 -5.644733 -0.0010 -0.31304 -0.10868 5.560922 -5.737796 0 -0.33287 -0.09652 6.431414 -5.842152 0.0010 -0.31753 -0.11318 5.56065 -5.860111 0.0020 -0.30222 -0.13064 4.668932 -5.889363 0.0030 -0.28691 -0.14830 3.771772 -5.921337 0.0040 -0.27160 -0.16610 2.870803 -5.955215 0.0050 -0.25617 -0.18413 1.960309 -5.990590
Table 4. Excitation energy E and oscillator strength f of the first 20 excited states of one-dimensional (SiO2)10 molecule with single chain at external electric fields with different intensities
View tableTable 4. Excitation energy E and oscillator strength f of the first 20 excited states of one-dimensional (SiO2)10 molecule with single chain at external electric fields with different intensities
F /a.u.0 0.0010 0.0020 0.0030 0.0040 0.0050 1 E /eV5.1512 5.0956 4.5360 3.6397 2.7393 1.8296 f 0 0.0180 0 0 0 0 2 E /eV5.1513 5.2035 4.7646 3.8692 2.9696 2.0606 f 0.0370 0.0190 0 0 0 0 3 E /eV5.4326 5.3792 5.0366 4.9681 4.2629 3.3289 f 0 0.0193 0.0173 0.0158 0 0 4 E /eV5.4327 5.4265 5.2538 5.0686 4.3001 3.5101 f 0.0395 0 0.0193 0 0 0 5 E /eV6.3062 5.4824 5.3216 5.1899 4.4703 3.5600 f 0 0.0201 0.0185 0 0 0 6 E /eV6.3062 5.6542 5.5297 5.2248 4.4932 3.5606 f 0 0 0.0204 0.0010 0 0 7 E /eV6.4318 6.3543 5.8018 5.2510 4.5114 3.6703 f 0 0 0 0.0165 0 0 8 E /eV6.4344 6.3983 5.8448 5.3020 4.5394 3.8359 f 0 0.0007 0.0005 0.0196 0.0001 0 9 E /eV6.4390 6.4059 6.0734 5.3477 4.7694 4.0665 f 0 0 0.0006 0 0.0001 0 10 E /eV6.4391 6.4551 6.1031 5.3718 4.8141 4.0834 f 0 0 0 0 0 0 11 E /eV6.5328 6.4703 6.1166 5.4194 4.8277 4.1001 f 0 0 0 0 0 0 12 E /eV6.5328 6.4844 6.1798 5.4575 4.9100 4.5053 f 0 0 0 0.0017 0.0154 0 13 E /eV6.7237 6.6246 6.2655 5.4948 5.1455 4.5682 f 0 0 0 0 0 0 14 E /eV6.8075 6.6256 6.2691 5.5708 5.1951 4.7883 f 0 0.0010 0 0 0.0166 0.0102 15 E /eV6.8095 6.8093 6.3095 5.5749 5.2093 4.9769 f 0 0.0202 0 0.0205 0 0 16 E /eV6.8096 6.8170 6.3452 5.7846 5.3485 5.0114 f 0.0313 0.0200 0 0 0.0198 0 17 E /eV6.8668 6.8192 6.3734 5.8201 5.5107 5.0235 f 0 0 0 0 0 0 18 E /eV6.8669 6.8433 6.4190 6.0406 5.5537 5.0300 f 0.0143 0.0328 0 0 0.0016 0.0055 19 E /eV6.8887 6.8539 6.4299 6.0592 5.5567 5.0542 f 0.0619 0 0 0 0 0.0091 20 E /eV6.8894 6.9323 6.5022 6.0664 5.6179 5.0599 f 0 0.0295 0 0.0015 0.0206 0
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Guoliang Xu, Fuxia Liu, Zhansheng Lu, Ran Wang. Modulation Characteristic of External Electric Field on Electronic Structure and Spectrum of One-Dimensional (SiO2)10 Molecular with Single Chain[J]. Acta Optica Sinica, 2018, 38(9): 0902002
Paper Information
Category: Atomic and Molecular Physics
Received: Dec. 11, 2017
Accepted: Apr. 18, 2018
Published Online: May. 9, 2019
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