Abstract (300 words maximum)
The exploration of linear and cyclic carbon clusters has been a topic of widespread interest in recent years, particularly in materials discovery and nanotechnology. Previous studies of small linear and cyclic carbon clusters (C2-C10) have produced experimental data, and newer theoretical research provides frameworks for further exploration and potential experimental applications. The study of the HOMO-LUMO gaps in carbon clusters of various sizes, as the number of carbons, n, increases, is crucial for understanding their molecular properties and potential uses. In this project, HOMO-LUMO gaps of C2-C10 carbon clusters are calculated using Density Functional Theory (DFT) with the Becke 3-Parameter Lee-Yang-Parr functional (B3LYP) and the augmented aug-cc-pVTZ (AVTZ) basis set. After optimizing the geometries of the clusters, we calculate their HOMO-LUMO gaps, along with structural parameters and vibrational analyses, to verify the global minima and transition state geometries using Gaussian 16 and GaussView 6. Our goal is to identify trends in the HOMO-LUMO gap and cluster stability as the number of carbons increases from n=2 to n=10, and to explore how aromaticity and anti-aromaticity may influence the gap and properties such as stability and conductivity. Cn clusters (where n< 10) have ground state linear geometries, while Cn (n=10) has a cyclic ground state with a global minimum energy. HOMO-LUMO gaps for each Cn cluster (n=2-10) are calculated at singlet (M1) states, and SOMO-LUMO gaps at triplet (M3) states. The gaps will be analyzed, and we will investigate how these gaps behave across different cluster sizes, conformations (linear or cyclic), and during isomerization pathways.
Use of AI Disclaimer
no
Academic department under which the project should be listed
CSM – Chemistry and Biochemistry
Primary Investigator (PI) Name
Martina Kaledin
Computational Study of C2-C10 Carbon Cluster Stability via HOMO-LUMO Gaps Analysis
The exploration of linear and cyclic carbon clusters has been a topic of widespread interest in recent years, particularly in materials discovery and nanotechnology. Previous studies of small linear and cyclic carbon clusters (C2-C10) have produced experimental data, and newer theoretical research provides frameworks for further exploration and potential experimental applications. The study of the HOMO-LUMO gaps in carbon clusters of various sizes, as the number of carbons, n, increases, is crucial for understanding their molecular properties and potential uses. In this project, HOMO-LUMO gaps of C2-C10 carbon clusters are calculated using Density Functional Theory (DFT) with the Becke 3-Parameter Lee-Yang-Parr functional (B3LYP) and the augmented aug-cc-pVTZ (AVTZ) basis set. After optimizing the geometries of the clusters, we calculate their HOMO-LUMO gaps, along with structural parameters and vibrational analyses, to verify the global minima and transition state geometries using Gaussian 16 and GaussView 6. Our goal is to identify trends in the HOMO-LUMO gap and cluster stability as the number of carbons increases from n=2 to n=10, and to explore how aromaticity and anti-aromaticity may influence the gap and properties such as stability and conductivity. Cn clusters (where n< 10) have ground state linear geometries, while Cn (n=10) has a cyclic ground state with a global minimum energy. HOMO-LUMO gaps for each Cn cluster (n=2-10) are calculated at singlet (M1) states, and SOMO-LUMO gaps at triplet (M3) states. The gaps will be analyzed, and we will investigate how these gaps behave across different cluster sizes, conformations (linear or cyclic), and during isomerization pathways.