• HAMID REZA SHAMLOUEI

Articles written in Bulletin of Materials Science

• Structure, electrical and nonlinear optical properties of M@C$_{20}$ (M$=$Li, Na, K, Be, Mg and Ca) nanoclusters

The decoration of Li, Na, K, Be, Mg and Ca metal atoms on C$_{20}$ fullerene was studied using the density functional theory (DFT) method. It was shown that the structure of the fullerene was intensely affected by the metal atompresent. All metal atoms have exothermic adsorption on C$_{20}$ fullerene, while Be has the highest value of adsorption energy, enthalpy and free energy. The presence of the metal atom also has a slight effect on Eg while the lowest value of Eg was obtained for Ca@C$_{20}$. The calculations of polarizability and the first hyperpolarizability show that the metal atoms highly influence fullerenes. Among metal atoms, Ca atom had the highest effect and the other metal atoms led to an increase of the first hyperpolarizability to a value of approximately 42000 a.u. The time-dependent (TD)-DFT studies showed that Ca@C$_{20}$has the lowest excitation energies which is in agreement with the calculated first hyperpolarizability.

• Tuning the electronic and optical properties of [26] annulene by electron donor and acceptor groups (push–pull system)

This study was aimed at investigating the effect of electron donor and acceptor groups on electrical and optical properties of pi-conjugated [26] annulene. The results of the study showed that almost all selected substitutions reduced the value of $E_{\rm g}$ compared with pristine annulene. Calculated dipole moments for the sandwiched forms of annulene are noticeably greater than those of its pristine form, of which the ED2–ANN–QB2 had the maximum value for dipole moment. It was found that the influence of electron donor and acceptor groups on annulene optical properties is very significant. Moreoptical activity improvement was seen in the case of using QB2 and QB3 in one side and other electron donor groups in opposite side of [26] annulene molecule. The higher optical activity of these sandwiched molecules corresponds to higherelectron transfer in them. The results of this research may be useful in designing new photosensitizers.

• # Bulletin of Materials Science

Volume 44, 2021
All articles
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• # Dr Shanti Swarup Bhatnagar for Science and Technology

Posted on October 12, 2020

Prof. Subi Jacob George — Jawaharlal Nehru Centre for Advanced Scientific Research, Jakkur, Bengaluru
Chemical Sciences 2020

Prof. Surajit Dhara — School of Physics, University of Hyderabad, Hyderabad
Physical Sciences 2020

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