Generation of Heptagon-Containing Fullerene Structures by Computational Methods

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dc.contributor.authorLiu, Xiaoyangen
dc.contributor.committeechairDorn, Harry C.en
dc.contributor.committeememberMadsen, Louis A.en
dc.contributor.committeememberValeyev, Eduard Faritovichen
dc.contributor.departmentChemistryen
dc.date.accessioned2018-06-08T06:00:17Zen
dc.date.available2018-06-08T06:00:17Zen
dc.date.issued2016-12-14en
dc.description.abstractSince the discovery three decades ago, fullerenes as well as metallofullerenes have been extensively investigated. However, almost all known fullerenes follow the classical definition, that is, classic fullerenes are comprised of only pentagons and hexagons. Nowadays, more and more evidence, from both theoretical and experimental studies, suggests that non-classical fullerenes, especially heptagon-containing fullerenes, are important as intermediates in fullerene formation mechanisms. To obtain fundamental understandings of fullerenes and their formation mechanisms, new systematic studies should be undertaken. Although necessary tools, such as isomer generating programs, have been developed for classical fullerenes, none of them are able to solve problems related to non-classical fullerenes. In this thesis, existing theories and algorithms of classical fullerenes are generalized to accommodate non-classical fullerenes. A new program based on these generalized principles is provided for generating non-classical isomers. Along with this program, other tools are also attached for accelerating future investigations of non-classical fullerenes. In addition, research to date is also reviewed.en
dc.description.degreeMaster of Scienceen
dc.format.mediumETDen
dc.identifier.othervt_gsexam:9403en
dc.identifier.urihttp://hdl.handle.net/10919/83480en
dc.publisherVirginia Techen
dc.rightsIn Copyrighten
dc.rights.urihttp://rightsstatements.org/vocab/InC/1.0/en
dc.subjectFullereneen
dc.subjectTNT-EMFsen
dc.subjectSpiral Algorithmen
dc.subjectGeometryen
dc.subjectStructure Generationen
dc.titleGeneration of Heptagon-Containing Fullerene Structures by Computational Methodsen
dc.typeThesisen
thesis.degree.disciplineChemistryen
thesis.degree.grantorVirginia Polytechnic Institute and State Universityen
thesis.degree.levelmastersen
thesis.degree.nameMaster of Scienceen

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