Modulation Characteristic of External Electric Field on Electronic Structure and Spectrum of One-Dimensional (SiO2)10 Molecular with Single Chain

Guoliang Xu; Fuxia Liu; Zhansheng Lu; Ran Wang

doi:10.3788/AOS201838.0902002

Journals >Acta Optica Sinica >Volume 38 >Issue 9 >Page 0902002 > Article

Acta Optica Sinica
Vol. 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

Guoliang Xu^*, Fuxia Liu, Zhansheng Lu, and Ran Wang

Author Affiliations

College of Physics and Materials Science, Henan Normal University, Xinxiang, Henan 453007, China

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DOI: 10.3788/AOS201838.0902002 Cite this Article Set citation alerts

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 Copy Citation Text

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Fig. 1. Structure of ground state for one-dimensional (SiO2)10 molecule with single chain

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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.

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Fig. 3. Ultraviolet absorption spectra of one-dimensional (SiO2)10 molecule with single chain at external electric fields with different intensities

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F/a.u.	Bond length/(10^-10m)
F/a.u.	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 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.	Angle/(°)
F/a.u.	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 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.	E_H/a.u.	E_L/a.u.	E_gaps/eV	E_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 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.		0	0.0010	0.0020	0.0030	0.0040	0.0050
1	E/eV	5.1512	5.0956	4.5360	3.6397	2.7393	1.8296
1	f	0	0.0180	0	0	0	0
2	E/eV	5.1513	5.2035	4.7646	3.8692	2.9696	2.0606
2	f	0.0370	0.0190	0	0	0	0
3	E/eV	5.4326	5.3792	5.0366	4.9681	4.2629	3.3289
3	f	0	0.0193	0.0173	0.0158	0	0
4	E/eV	5.4327	5.4265	5.2538	5.0686	4.3001	3.5101
4	f	0.0395	0	0.0193	0	0	0
5	E/eV	6.3062	5.4824	5.3216	5.1899	4.4703	3.5600
5	f	0	0.0201	0.0185	0	0	0
6	E/eV	6.3062	5.6542	5.5297	5.2248	4.4932	3.5606
6	f	0	0	0.0204	0.0010	0	0
7	E/eV	6.4318	6.3543	5.8018	5.2510	4.5114	3.6703
7	f	0	0	0	0.0165	0	0
8	E/eV	6.4344	6.3983	5.8448	5.3020	4.5394	3.8359
8	f	0	0.0007	0.0005	0.0196	0.0001	0
9	E/eV	6.4390	6.4059	6.0734	5.3477	4.7694	4.0665
9	f	0	0	0.0006	0	0.0001	0
10	E/eV	6.4391	6.4551	6.1031	5.3718	4.8141	4.0834
10	f	0	0	0	0	0	0
11	E/eV	6.5328	6.4703	6.1166	5.4194	4.8277	4.1001
11	f	0	0	0	0	0	0
12	E/eV	6.5328	6.4844	6.1798	5.4575	4.9100	4.5053
12	f	0	0	0	0.0017	0.0154	0
13	E/eV	6.7237	6.6246	6.2655	5.4948	5.1455	4.5682
13	f	0	0	0	0	0	0
14	E/eV	6.8075	6.6256	6.2691	5.5708	5.1951	4.7883
14	f	0	0.0010	0	0	0.0166	0.0102
15	E/eV	6.8095	6.8093	6.3095	5.5749	5.2093	4.9769
15	f	0	0.0202	0	0.0205	0	0
16	E/eV	6.8096	6.8170	6.3452	5.7846	5.3485	5.0114
16	f	0.0313	0.0200	0	0	0.0198	0
17	E/eV	6.8668	6.8192	6.3734	5.8201	5.5107	5.0235
17	f	0	0	0	0	0	0
18	E/eV	6.8669	6.8433	6.4190	6.0406	5.5537	5.0300
18	f	0.0143	0.0328	0	0	0.0016	0.0055
19	E/eV	6.8887	6.8539	6.4299	6.0592	5.5567	5.0542
19	f	0.0619	0	0	0	0	0.0091
20	E/eV	6.8894	6.9323	6.5022	6.0664	5.6179	5.0599
20	f	0	0.0295	0	0.0015	0.0206	0

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

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