石墨烯
胺化
位阻效应
分子动力学
材料科学
化学
计算化学
化学物理
纳米技术
有机化学
催化作用
作者
Vitaly V. Chaban,Oleg V. Prezhdo
标识
DOI:10.1021/acs.jpclett.5b02206
摘要
Functionalization of graphene using organic moieties constitutes an affordable way to modulate its physical and chemical properties. Finding an exact structural formula of functionalized graphene using experimental approaches is challenging. We studied in detail the thermal stability and thermodynamics of amino- and ethylamino-graphene and found a surprising synergistic effect: more amino groups stabilize functionalized graphene favoring further amination, whereas a small concentration of amino groups is unstable in many cases. The functional groups can be attached either on the same side or simultaneously on different sides of the graphene sheet. Deformation of functionalized graphene is proportional to the number of amino groups. Complete amination leading to formation of the ultimate product, Cx(NH2)x, is hindered sterically. Our study assists in the determination of the structure of chemically modified graphene and makes specific predictions that can be tested and validated experimentally.
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