Generation of Heptagon-Containing Fullerene Structures by Computational Methods

Since 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.

Name thesis:degree_name

Master of Science

Level thesis:degree_level

masters

Discipline thesis:degree_discipline

Chemistry

Department dc:contributor.department

Chemistry

Grantor dc:publisher

Virginia Tech

Year dc:date.issued

2016

Author dc:creator

• Liu, Xiaoyang

Chair dc:contributor.committeechair

• Dorn, Harry C.

Committee members dc:contributor.committeemember

• Madsen, Louis A.
• Valeyev, Eduard Faritovich

• Fullerene
• TNT-EMFs
• Spiral Algorithm
• Geometry
• Structure Generation

Statement dc:rights

• In Copyright

Licence dc:rights.uri

• http://rightsstatements.org/vocab/InC/1.0/

Dc Identifier Other

vt_gsexam:9403

OAI identifier oai:identifier

oai:vtechworks.lib.vt.edu:10919/83480