一种制备均匀功能化单层石墨烯的新方法
A new route towards uniformly functionalized single-layer graphene
摘要：
它示出，通过DFT计算，由氢或氟的石墨上层的均匀官能化基本上不改变其与下层的键能，而由苯基基团的官能化降低键能约10倍。这意味着在后一种情况下，官能化的单层可以通过温和的超声处理容易地分离。根据我们的计算结果，这样的层可以被清理成纯石墨烯，以及进一步官能化高达25%的覆盖率，没有必要的困难。通过使用不同的化学物种的这种单侧官能化，可以获得0.5至3eV区间内的能隙。
英文摘要：
It is shown, by DFT calculations, that the uniform functionalization of upper layer of graphite by hydrogen or fluorine does not change essentially its bonding energy with the underlying layers, whereas the functionalization by phenyl groups decreases the bonding energy by a factor of approximately ten. This means that the functionalized monolayer in the latter case can be easily separated by mild sonication. According to our computational results, such layers can be cleaned up to pure graphene, as well as functionalized further up to 25% coverage, without essential difficulties. The energy gap within the interval from 0.5 to 3 eV can be obtained by such one-side funtionalization using different chemical species.
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