Xianlong Wang, Xiaohong Zheng, Zhi Zeng
By using first-principles method combined with molecular dynamics simulations, the structural and electronic properties of mono-vacancy (MV) defect in Mobius strip formed from graphene are investigated. Two kinds of MV are observed depending on the local structures around defects. In the curved areas of Mobius strip, MV has the configuration of one pentagon and one nonagon ring (59-type), which is similar to that of carbon nanotube and graphene. Interestingly, the most stable MV appear in the twisted areas and acquires novel structure, which has two pentagon and two hexagon rings (5566-type) and one sp3 hybridized carbon at the central site. Molecular dynamics simulations furthermore prove that in Mobius strip, both normal 59-type and novel 5566-type MV is a stable configuration at room temperature. Furthermore, it is expected that 5566-type MV is a popular MV pattern and will give rise to sp3-type bonding in carbon based low-dimension materials with chiral twisting.
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http://arxiv.org/abs/1301.1903
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