物理学报2017，Vol.66Issue(10)：68-76,9.DOI:10.7498/aps.66.103102
硼球烯B40在外电场下的基态性质和光谱特性
Ground state properties and spectral properties of borospherene B40 under different external electric fields
摘要
Abstract
The recent discovery of borospherene B40 marks the onset of a new class of all-boron fullerenes.External electric field can influence the structure and property of molecule.It is necessary to understand the electrostatic field effect in the borospherene B40.In this work,density functional theory method at the PBE0 level with the 6-31G* basis set is used to investigate the ground state structures,mulliken atomic charges,the highest occupied molecular orbital (HOMO) energy levels,the lowest unoccupied molecular orbital (LUMO) energy levels,energy gaps,electric dipole moments,infrared spectra and Raman spectra of borospherene B4o under the external electric field within the range of values F =0-0.06 a.u..The electronic spectra (the first 18 excited states contain excited energies,excited wavelengths and oscillator strengths) of borospherene B40 are calculated by the time-dependent density functional theory method (TD-PBE0) with the 6-31G* basis set under the same external electric field.The results show that borospherene B40 can be elongated in the direction of electric field and B4o molecule is polarized under the external electric field.Meanwhile,the addition of external electric field results in lower symmetry (C2v),however,electronic state of borospherene B40 is not changed under the external electric field.Moreover,the calculated results show that the electric dipole moment is proved to be increasing with the increase of the external field intensity,but the total energy and energy gap are proved to decrease with the increase of external field intensity.The addition of external electric field can modify the infrared and Raman spectra,such as the shift of vibrational frequency and the strengthening of infrared and Raman peaks.Furthermore,the calculated results indicate that the external electric field has a significant effect on the electronic spectrum of borospherene B40.The increase of the electric field intensity can lead to the redshift of electronic spectrum.With the change of the electric field intensity,the strongest excited state (with the biggest oscillator strength) can become very weak (with the small oscillator strength) or optically inactive (with the oscillator strength of zero).Meanwhile,the weak excited state can become the strongest excited state by the external field.The ground state properties and spectral properties of borospherene B40 can be modified by the external electric field.Our findings can provide theoretical guidance for the application of borospherene B40 in the future.关键词
B40/外电场/基态/光谱特性Key words
B40/external electric field/ground state/spectral properties引用本文复制引用
李世雄,张正平,隆正文,秦水介..硼球烯B40在外电场下的基态性质和光谱特性[J].物理学报,2017,66(10):68-76,9.基金项目
国家国际科技合作专项基金(批准号:2014DFA00670)、贵州省教育厅青年科技人才成长基金(批准号:黔教合KY字[2016]217)和贵州省教育厅特色重点实验室基金(批准号:黔教合KY字[2014]217)资助的课题.Project supported by the International Science and Technology Cooperation Program of China (Grant No.2014DFA00670),the Growth Foudation for Young Scientists of Education Department of Guizhou Province,China (Grant No.QJH KY[2016]217) and the Characteristic Key Laboratory Foudation of Education Department of Guizhou Province,China (Grant No.QJH KY[2014]217). （批准号:2014DFA00670）
