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SORAYA ABTOUCHE
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Volume 43 All articles Published: 1 July 2020 Article ID 0160
A novel carbon/germanium conic structure: theoretical study using density functional theory
MOUMENA ELKEBICH SIHEM ZAATER SORAYA ABTOUCHE MEZIANE BRAHIMI
Complete optimization without geometry constraints and calculation of electronic properties of novel conic molecules such as C$_n$H$_n$Ge$_n$H$_n$ and C$_n$Ge$_n$H$_n$, with $n = 3−8$, was carried out with density functional theory using B3LYP and PBE1PBE functionals with 6-31$+$G(d, p) and cc-pVTZ basis sets. Calculations of formation energy showed stable and peculiar geometric and electronic properties. All carbon and germanium atoms for C$_n$H$_n$Ge$_n$H$_n$ compounds, which are sp$^3$-hybridized, were located in the same plane. This finding contradicts the notions of hybridization known to date. For these new molecular compounds, quantum descriptors such as electrochemical potential ($\mu$), chemical hardness ($\eta$), electrophilicity index ($\omega$), dipole moment, energy gap and the shape of the molecular orbital have been calculated in additionto nucleus independent chemical shifts, polarizability and harmonic oscillator model of aromaticity which are important tools for determining the aromaticity of the studied compounds. Thus, the aim of the work is, on the one hand, to propose new stable molecular structures formed of carbon and germanium atoms, and on the other hand, to challenge our understanding of hybridization and aromaticity notion.
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Bulletin of Materials Science
Volume 46, 2023
All articles
Continuous Article Publishing mode
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Bulletin of Materials Science | News
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Dr Shanti Swarup Bhatnagar for Science and Technology
Posted on October 12, 2020Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020 -
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Posted on July 25, 2019Click here for Editorial Note on CAP Mode
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