Influence of superalkali oxides on structural, electrical and optical properties of C24 fullerene nanocluster: A theoretical study
Masoomeh Omidi, Mozhgan Sabzehzari, Hamid Reza Shamlouei
Abstract
The influence of superalkali oxides on structural, electrical and the optical properties of 6-5 isomer of C 24 fullerene nanocluster was investigate using DFT calculations. It was shown that the structure of fullerene was drastically affected by adsorption of M 3 O on its surface and as a result of all bonding lengths, was subsequently changed. DOS results showed that the E g of C 24 in presence of M 3 O (M=Li, Na, K) was fairly changed so that the electronic properties and electrical conductance of C 24 were not affected by M 3 O adsorption. Based on the results of NBO calculations, specifically on MEP surfaces and HOMO-LUMO distribution, the charge was transferred from M 3 O to C 24 fullerene; therefore, the M 3 O is the positive head of complexes and in an electric field it is oriented toward the negative pole. The calculated polarisability( α ) and the first hyperpolarisability( β 0 ) values indicated that the adsorption of M 3 O on exterior surface of C 24 fullerene has had a drastic effect on the optical response of C 24 fullerene and caused a large increase in α and β 0 values. TD-DFT calculations were also carried out in order to confirm the β 0 values. This work theoretically devises novel C 24 -based nanostructures via interaction with Superalkali Oxides in order to promote, their potential applications in electronic devices and high-performance NLO materials.