Cis boron hydrogen chains: Theoretical calculations

التفاصيل البيبلوغرافية
العنوان: Cis boron hydrogen chains: Theoretical calculations
المؤلفون: Mohammad K. Sabra, Fatemh Maksoud
المصدر: Chemical Physics Letters. 780:138950
بيانات النشر: Elsevier BV, 2021.
سنة النشر: 2021
مصطلحات موضوعية: education.field_of_study, Materials science, Hydrogen, Band gap, Binding energy, Population, Ab initio, General Physics and Astronomy, chemistry.chemical_element, Thermodynamics, Tight binding, chemistry, Ab initio quantum chemistry methods, Physical and Theoretical Chemistry, Boron, education
الوصف: Ab initio quantum Hartree-Fock and Moller–Plesset approximations used to study cis boron hydrogen cis-(BH)n chains. The ground-state energies, binding energies, Mulliken population and the optimal geometrical configurations of cis-(BH)n are reported in terms of the chain size n. The calculated ground-state energies in terms of chain dimerization un showed two phases cis-transoid and Trans-cisoid. The energies of these two phases at MP2 fitted into the modified Su-Schrieffer-Heeger (SSH) model in order to determine the corresponding parameters. According to this model, the dimerization induces a band gap around 0.12 eV for cis-transoid phase and 0.11 eV for the trans-cisoid one.
تدمد: 0009-2614
URL الوصول: https://explore.openaire.eu/search/publication?articleId=doi_________::958effb4bc985f9d317c9f6f6c5f130b
https://doi.org/10.1016/j.cplett.2021.138950
حقوق: CLOSED
رقم الأكسشن: edsair.doi...........958effb4bc985f9d317c9f6f6c5f130b
قاعدة البيانات: OpenAIRE