Study on the ground state properties and excitation properties of C18 under different external electric fields

Shi-Xiong Li; De-Liang Chen; Zheng-Ping Zhang; Zheng-Wen Long; Shui-Jie Qin

doi:10.7498/aps.69.20200268

Journals >Acta Physica Sinica >Volume 69 >Issue 10 >Page 103101-1 > Article

Acta Physica Sinica
Vol. 69, Issue 10, 103101-1 (2020)

Study on the ground state properties and excitation properties of C₁₈ under different external electric fields

Shi-Xiong Li^1、*, De-Liang Chen¹, Zheng-Ping Zhang², Zheng-Wen Long³, and Shui-Jie Qin⁴

Author Affiliations

¹School of Physics and Electronic Science, Guizhou Education University, Guiyang 550018, China

²College of Big Data and Information Engineering, Guizhou University, Guiyang 550025, China

³College of physics, Guizhou University, Guiyang 550025, China

⁴Key Laboratory of Photoelectron Technology and Application, Guizhou University, Guiyang 550025, China

show less

DOI: 10.7498/aps.69.20200268 Cite this Article

Shi-Xiong Li, De-Liang Chen, Zheng-Ping Zhang, Zheng-Wen Long, Shui-Jie Qin. Study on the ground state properties and excitation properties of C₁₈ under different external electric fields [J]. Acta Physica Sinica, 2020, 69(10): 103101-1 Copy Citation Text

show less

Fig. 1. Optimized structure and molecular orbitals: (a) Structure observed along the z direction; (b) HOMO; (c) LUMO.

Download full size | View in the Article

Fig. 2. Localized orbital locator calculated based on π orbitals, the isovalue is set to 0.45: (a) LOL of out-plane π orbitals; (b) LOL of in-plane π orbitals.

Download full size | View in the Article

Fig. 3. The energies of C₁₈ under different external electric fields. Circle and asterisk represent the external electric fields in y and z direction, respectively.

Download full size | View in the Article

Fig. 4. Localized orbital locator calculated based on out-plane π orbitals under different external electric fields in the z direction, the isovalue is set to 0.38: (a) 0 a.u.; (b) 0.005 a.u.; (c) 0.01 a.u.; (d) 0.015 a.u..

Download full size | View in the Article

Fig. 5. Electron localization function calculated based on out-plane π orbitals under different external electric fields in the z direction, the isovalue is set to 0.38: (a) 0 a.u.; (b) 0.005 a.u.; (c) 0.01 a.u.; (d) 0.015 a.u..

Download full size | View in the Article

Fig. 6. LOL calculated based on out-plane π orbitals under different external electric fields in the y direction, the isovalue is set to 0.52: (a) 0 a.u.; (b) 0.015 a.u..

Download full size | View in the Article

Fig. 7. ELF calculated based on out-plane π orbitals under different external electric fields in the y direction, the isovalue is set to 0.61: (a) 0 a.u.; (b) 0.015 a.u..

Download full size | View in the Article

Fig. 8. LOL calculated based on in-plane π orbitals under different external electric fields in the z direction, the isovalue is set to 0.37: (a) 0 a.u.; (b) 0.005 a.u.; (c) 0.01 a.u.; (d) 0.015 a.u..

Download full size | View in the Article

Fig. 9. ELF calculated based on in-plane π orbitals under different external electric fields in the y direction, the isovalue is set to 0.62: (a) 0 a.u.; (b) 0.015 a.u..

Download full size | View in the Article

Fig. 10. Calculated infrared spectra based on different external electric fields in the z direction (left side) and y direction (right side):　(a) 0 a.u.; (b) 0.005 a.u.; (c) 0.01 a.u.; (d) 0.015 a.u.; (e) 0.02 a.u.; (f) 0 a.u.; (g) 0.005 a.u.;(h) 0.01 a.u.; (i) 0.015 a.u..

Download full size | View in the Article

Fig. 11. Calculated Raman spectra based on different external electric fields in the z direction (left side) and y direction (right side): (a) 0 a.u.; (b) 0.005 a.u.; (c) 0.01 a.u.; (d) 0.015 a.u.; (e) 0.02 a.u.; (f) 0 a.u.; (g) 0.005 a.u.;(h) 0.01 a.u.; (i) 0.015 a.u..

Download full size | View in the Article

F/a.u.	E_{H – 3}	E_{H – 2}	E_{H – 1}	E_H	E_L	E_{L + 1}	E_{L + 2}	E_{L + 3}	E_g/eV
0	–8.5508	–8.5508	–8.4485	–8.4485	–1.7005	–1.7005	–1.6754	1.6754	6.7479
0.005^z	–8.5544	–8.5544	–8.4486	–8.4486	–1.7141	–1.7141	–1.6666	1.6666	6.7345
0.010^z	–8.5650	–8.5650	–8.4495	–8.4495	–1.7392	–1.7392	1.6547	1.6547	6.7102
0.015^z	–8.5819	–8.5819	–8.4518	–8.4518	–1.7700	–1.7700	–1.6461	–1.6461	6.6818
0.020^z	–8.6044	–8.6044	–8.4562	–8.4562	–1.8056	–1.8056	–1.6415	–1.6415	6.6505
0.005^x	–8.6369	–8.5205	–8.4629	–8.3831	–1.8002	–1.7217	–1.6612	–1.6317	6.5829
0.010^x	–8.7048	–8.5881	–8.3700	–8.3153	–1.9358	–1.8075	–1.6986	–1.6119	6.3794
0.015^x	–8.7516	–8.6519	–8.2846	–8.2518	–2.0999	–1.9295	–1.8027	–1.6493	6.1518
0.050^y	–8.6367	–8.5204	–8.4630	–8.3831	–1.8005	–1.7222	–1.6609	–1.6315	6.5825
0.010^y	–8.7046	–8.5879	–8.3700	–8.3153	–1.9359	–1.8075	–1.6988	–1.6120	6.3793
0.015^y	–8.7527	–8.6529	–8.2847	–8.2516	–2.0992	–1.9293	–1.8012	–1.6482	6.1524

Table 1.

The orbital energies E_H, E_L, E_H–1, E_H–2, E_H–3, E_L+1, E_L+2, E_L+3 and E_g of C₁₈ under different external electric fields. The unit of orbital energy is hartree, the superscripts x, y and z denote thex, y and z direction, respectively.

不同电场下的轨道能量E_H, E_L, E_H–1, E_H–2, E_H–3, E_L+1, E_L+2, E_L+3以及E_g. 轨道能量的单位是Hartree (1 Hartree = 2625.5 kJ/mol), 上标x, y, z分别表示x, y, z方向加电场

F/a.u.	z	x	y
0	4.253	4.253	4.253
0.005	4.248	4.256	4.257
0.010	4.232	4.398	4.399
0.015	4.205	4.682	4.706
0.020	4.170

Table 2.

The AV1245 of C₁₈ under different external electric fields.

不同电场下的AV1245指数

F/a.u.						E/eV
F/a.u.	n = 1	2	6	7	14	21	22	23	35	36
0	2.5076	2.6372	3.1285	3.1285	3.8301	5.6519	5.6519	5.7890	6.4794	6.4794
0.005	2.4993	2.6264	3.0978	3.1234	3.8130	5.6339	5.6558	5.7753	6.4573	6.4644
0.010	2.4560	2.5759	2.9933	3.0229	3.7358	5.5725	5.6564	5.7195	6.3833	6.4070
0.015	2.3747	2.4684	2.8621	2.9017	3.6094	5.4638	5.6232	5.6320	6.2782	6.3067

Table 3.

Excitation energy of C₁₈ at different electric field in y direction.

不同外电场(y方向)下C₁₈分子部分激发态的激发能

F/a.u.						$\lambda $/nm
F/a.u.	n = 1	2	6	7	14	21	22	23	35	36
0	494.43	470.14	396.30	396.30	323.71	219.37	219.37	214.17	191.35	191.35
0.005	496.08	472.07	400.24	396.96	325.17	220.07	219.21	214.68	192.01	191.80
0.010	504.82	481.32	414.20	410.15	331.88	222.49	219.19	216.77	194.23	193.51
0.015	522.11	502.28	433.20	427.29	343.51	226.92	220.49	220.14	197.48	196.59

Table 4.

Excitation wavelength of C₁₈ at different electric field in y direction.

不同外电场(y方向)下C₁₈分子部分激发态的波长

F/a.u.						f
F/a.u.	n = 1	2	6	7	14	21	22	23	35	36
0	0.0000	0.0000	0.0030	0.0030	0.0000	3.0216	3.0216	0.0000	0.3695	0.3695
0.005	0.0000	0.0003	0.0025	0.0028	0.0132	2.9676	3.0222	0.0000	0.3831	0.3838
0.010	0.0000	0.0011	0.0014	0.0002	0.0463	2.8009	2.9973	0.0000	0.4379	0.4337
0.015	0.0000	0.0000	0.0003	0.0000	0.0842	2.4917	0.0000	2.4509	0.5197	0.5373

Table 5.

Oscillator strength of C₁₈ at different electric field in y direction.

不同外电场(y方向)下C₁₈分子部分激发态的振子强度

Download Citation

Save the article for my favorites

Paper Information