Abstract
The study of nanoclusters has attracted a lot of scientific research over the years. This class of materials are important because they bridge the gap between bulk materials and molecular structures. Silicon and Germanium oxides have many applications in semiconductor technology and nanotechnology. In this research work, molecular and electronic properties of Silicon and Germanium dioxide nanoclusters are studied. The results obtained reveal the comparative advantages and disadvantages of using any of the two oxides for particular applications. Restricted Hartree Fock and Density Functional Theory computations of the molecular and electronic properties of (SiO2)n and (GeO2)n nanoclusters (n = 1,..,6) are studied. Silicon dioxide clusters are found to have higher thermal energies and lower average bond lengths and are thus more stable than Germanium dioxide clusters. At n = 1, both nanoclusters are non-polar, but gradually become more polar with increase in n. The average polarizability, molecular hyperpolarizability and total thermal energies of the nanoclusters increases with increase in molecular size. Computed values of the electron affinities for (SiO2)n clusters agree with experimental results. Some of the most intense Infra Red vibrational motions observed in both molecules are anti-symmetric stretching of Si=O/Ge-O and chain in plane, symmetric stretching of the Si=O/Ge-O bonds and chain in plane and symmetric twisting/breathing of the chain(s) in plane. The two nanoclusters are also Raman active at some frequencies.
Highlights
Silicon (Si) and Germanium (Ge) are two Group IV elements which crystallize in the diamond cubic crystal structure
At Becke 3 Lee Yarr Parr (B3LYP) level of theory, greater mean bond lengths are predicted for both nanoclusters
From the values of the mean bond lengths, it can be concluded that Silicon dioxide onanoclusters are more stable than those of Germanium
Summary
Silicon (Si) and Germanium (Ge) are two Group IV elements which crystallize in the diamond cubic crystal structure. Unlike Silicon, does not exist in its pure form on Earth. Silicon dioxide is one of the most common compounds on Earth. Silicon and Germanium dioxides exist in crystalline and amorphous phases. Silicon dioxide is suitable for the fabrication of semiconductor devices due to its chemical stability and good electrical insulation properties. Silicon and its compounds have dominated the semiconductor industry over the years for a number of reasons. With recent advances in semiconductor technology, the use of SiO2 as a dielectric is becoming challenging. This is due to the fact that as the dielectric thickness reduces, it approaches the point where electron tunneling becomes an important effect (Janke, 2008)
Sign-in/Register to view highlights & summary Sign-in/Register to access full text options 
Talk to us
Join us for a 30 min session where you can share your feedback and ask us any queries you have
Schedule a callDisclaimer: All third-party content on this website/platform is and will remain the property of their respective owners and is provided on "as is" basis without any warranties, express or implied. Use of third-party content does not indicate any affiliation, sponsorship with or endorsement by them. Any references to third-party content is to identify the corresponding services and shall be considered fair use under The CopyrightLaw.
