外电场下AgBr分子的结构及性质

发布时间：2018-01-10 06:24

本文关键词：外电场下AgBr分子的结构及性质　出处：《原子与分子物理学报》2017年01期 　论文类型：期刊论文

【摘要】：采用密度泛函理论B3P86方法研究了AgBr基态分子在不同场强条件下的稳定结构及激发态性质.分析了外电场对AgBr基态分子键长、总能量、能级、谐振频率和红外光谱强度以及对前10个激发态的吸收谱、激发能、振子强度等的影响.结果表明随着正向电场F的逐渐增大,AgBr分子键长逐渐减小;总能量则逐渐升高;分子电偶极矩μ单调减小;HOMO能级升高,而LUMO能级、费米能级和能隙减小.谐振频率随正向电场增加而增大,随反向电场增加而减小,红外谱强度均随电场的增大而逐渐减小.由基态到第1-10激发态的波长增大,激发能减小.
[Abstract]:Density functional theory (DFT) B3P86 method is used to study the stable structure and excited state properties of AgBr ground-state molecules under different field intensities. The bond length and total energy of AgBr ground-state molecules under external electric field are analyzed. The effects of energy level, resonance frequency and infrared spectral intensity on the absorption spectrum, excitation energy and oscillator intensity of the first 10 excited states are also investigated. The results show that the positive electric field F increases gradually. The bond length of AgBr decreases gradually. The total energy increased gradually; The molecular electric dipole moment 渭 decreases monotonously; The HOMO level increases, while the LUMO level, Fermi level and energy gap decrease. The resonant frequency increases with the increase of the forward electric field and decreases with the increase of the reverse electric field. The intensity of infrared spectra decreases with the increase of electric field. The wavelength from ground state to 1-10 excited state increases and the excitation energy decreases.
【作者单位】：西北师范大学物理与电子工程学院甘肃省原子与分子物理及功能材料重点实验室;
【基金】：国家自然科学基金(11164024) 甘肃省高等学校基本科研业务费西北师范大学青年教师科研能力提升计划项目(NWNU-LKQN-12-30)
【分类号】：O561
【正文快照】： 1引言快离子导体是指离子电导率与溶盐相近,但仍处于固相的一类材料[1].Ag Br是典型的快离子导体,具有较高的离子电导率(0.1~1Ω-1cm-1),且其电导率随温度升高而升高,是理想的高温导体材料[2-4].Ag Br中通过间隙Ag离子导电,因此是良好的感光材料,在照相工业中广泛应用[5,6].Ag

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