Exploring pentagon-heptagon pair defects in the triangular graphene quantum dots: A computational study
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- 作者：Reza Ghafouri reghafouri@gmail.com" class="auth_mail" title="E-mail the corresponding author
- 关键词：Nanostructures ; ab initio calculations ; Defects ; Electronic structure
- 刊名：Materials Chemistry & Physics
- 出版年：2016
- 出版时间：1 June 2016
- 年：2016
- 卷：175
- 期：Complete
- 页码：223-232
- 全文大小：3085 K
文摘
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Defect formation energy depends on positions of SW defects.
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Defective GQDs with isolated SW defects are the most favorable.
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Introducing of CD defects induces a curvature leading to cone-like structure.
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Defect formation energies for CD defective GQDs are higher than those for SW ones.
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Electrophilicity: CD defective GQDs > SW defective GQDs > perfect GQDs.