石墨片氧化行为.pptVIP

石墨片氧化行为的第一原理研究 孙立忠 钟建新 湘潭大学量子工程与微纳能源研究所 湘潭大学物理系 lzsun@xtu.edu.cn Outline Background Motivation Results Conclusions (1)Atomic defect in graphene layer (2)Oxygen adsorption question 一、单空位与双空位 单空位生成双空位 ELF 单酮结构脱氧 四、氧分子的再吸附 结论 单空位对氧分子具有分解的作用 强的化学键和电荷迁移造成的氧原子之间的排斥作用是主要的诱因 单酮和cpd结构为氧吸附与氧化后的稳定结构 单酮和cpd结构对于氧分子表现了一定的钝化作用 Company Logo * 1. Giem、Novoselov et al. (2004,2005) Approach : Micromechanical Cleavage 2. Hannes C. S. et al. (2006) Approach : Expand or exfoliate graphite oxide 3. C. Berger et al. (2004,2006) Approach : Epitaxial grown 4. Rodney Ruoff et al. (2006) Approach : chemically modified and ultrasonic treatment …………………… K. S. Novoselov et al., Science 306, 666–669 (2004) K. S. Novoselov et al., Nature 438, 197 (2005). Hannes C. S. et al. J. Phys. Chem. B, Vol. 110, No. 17(2006) C. Berger et al., Science 312, 1191 (2006). Rodney Ruoff et al. Nature 442, 282-286 (2006). Discovery of graphene graphene Key words : Stability in two dimensions Long scattering lengths Anomalous quantum Hall effect Graphene devices Two-dimensional crystals do exist and they are stable under ambient conditions. Motivation Actuality: Extensive structural analysis Various experimental techniques Questions: Few simulation studies Not understand the mechanism Goal: Devoted to industrial applications De Heer from Atlanta hopes that connecting wires won’t be necessary. He envisages future electronic circuits made up of continuous graphene sheets, saying that cutting graphene into ribbons of different widths control its conducting properties. Graphene is predicted to edge aside silicon in the microchips of the future. Moving towards a graphene world! Nano Lett.7, 3253 (2007) Ayako Hashimoto1,et al, Nature 430,870(2004) Johan M. Carlsson,et al, Phys.Rev.Lett.96, 046806 (2006) Gun-Do Lee,et al, Phys.Rev.Lett.95,205501(2005) Ayako Hashimoto1,et al, Nature 430,870(2004) O2 + = First-principles method Walter Kohn, Nobel Prize 1998 Chemist