Computational Analysis of Vibrational Frequencies of Linear and Cyclic Carbon Clusters, Cn
Disciplines
Physical Chemistry
Abstract (300 words maximum)
Carbon clusters are organic molecules consisting exclusively of carbon atoms typically bonded to each other in a sp2 hybridized manner. These carbon clusters can exist in both linear and cyclic forms starting from four carbon atoms and up. However, typically even-numbered carbon clusters prefer to be in their cyclic form, while odd-numbered carbon clusters prefer to be in their linear form. Likewise, the multiplicity of these molecules can also affect their stability. Carbon clusters are the basic building blocks of carbon nanotubes, which are highly versatile nanomaterials with use cases ranging from industry, where they are being considered as composite materials, to medicine, where they could be used for biomolecule transport and tumor imaging. The purpose of this comparative study is to analyze the vibrational frequencies of carbon clusters in their linear and cyclic forms as well as their singlet and triplet multiplicities, respectively. Additionally, we report IR and Raman intensities for Cn clusters using the normal mode analysis (harmonic approximation) to collect data for assignment of molecular vibrations. Many Cn clusters are highly symmetric, therefore both IR and Raman spectra provide valuable information on their structure, properties, and stability. Such analysis has the potential to shed light on their preferred arrangement in space and give insights into the likelihood of their experimental synthesis. Most notably, that cyclic C5 in its triplet multiplicity is a potential building block for larger carbon clusters.
Academic department under which the project should be listed
CSM - Chemistry and Biochemistry
Primary Investigator (PI) Name
Martina Kaledin
Computational Analysis of Vibrational Frequencies of Linear and Cyclic Carbon Clusters, Cn
Carbon clusters are organic molecules consisting exclusively of carbon atoms typically bonded to each other in a sp2 hybridized manner. These carbon clusters can exist in both linear and cyclic forms starting from four carbon atoms and up. However, typically even-numbered carbon clusters prefer to be in their cyclic form, while odd-numbered carbon clusters prefer to be in their linear form. Likewise, the multiplicity of these molecules can also affect their stability. Carbon clusters are the basic building blocks of carbon nanotubes, which are highly versatile nanomaterials with use cases ranging from industry, where they are being considered as composite materials, to medicine, where they could be used for biomolecule transport and tumor imaging. The purpose of this comparative study is to analyze the vibrational frequencies of carbon clusters in their linear and cyclic forms as well as their singlet and triplet multiplicities, respectively. Additionally, we report IR and Raman intensities for Cn clusters using the normal mode analysis (harmonic approximation) to collect data for assignment of molecular vibrations. Many Cn clusters are highly symmetric, therefore both IR and Raman spectra provide valuable information on their structure, properties, and stability. Such analysis has the potential to shed light on their preferred arrangement in space and give insights into the likelihood of their experimental synthesis. Most notably, that cyclic C5 in its triplet multiplicity is a potential building block for larger carbon clusters.