在poliacenos、poli-parafenilenos和hojuelas de grafeno中Litio y otros alcalinos多吸附的地质学和地质学联系
Consecuencias geométricas y dinámicas de la múltiple adsorción de Litio y otros alcalinos en poliacenos, poli-parafenilenos y hojuelas de grafeno
摘要：
本文研究了锂原子在多并苯和芳族分子上的自发对称性破缺。Hartree Fock和DFT计算对聚并苯、聚对苯基和显示石墨烯性质的尺寸的碳片进行。结果表明，由于多对锂原子吸附在聚并苯的对侧，聚并苯的对称性自发对称性破缺可以用Peierls畸变来解释.我们还发现，在聚并苯中没有由于吸附其它碱金属而引起的自发对称性破缺，只有当一对钠原子吸附在聚并苯上时，聚并苯才会发生畸变。我们最初想要简化该问题，以便允许我们更好地理解对称性破缺的原因，然后将其扩展到复杂结构，对于复杂结构，我们发现，在具有适当对称性的小薄片中可以观察到Peierls畸变，但不能推广到较大薄片，也不能推广到石墨烯带，因为这些情况的最小能态不对应于这种畸变。作为我们在本工作中所使用的方法的应用，提出了一个机制，氯甲烷，二氯甲烷和甲酰氯在石墨烯表面上的分解反应。为此，我们计算了石墨烯表面上的反应，其中锂原子被吸收在石墨烯表面的中心，在相反的一侧，我们发现自由基的中间产物减少了。
英文摘要：
We study the spontaneous symmetry breaking due to adsorption of Lithium atoms on polyacenes and aromatic molecules consistent on carbon rings with edges closed by bond of hydrogen atoms. Hartree Fock and DFT calculations were made for polyacenes, poly-para-phenyls and carbon sheets of sizes that show properties of graphene. As a result, the spontaneous symmetry breaking on polyacenes due to the adsorption of multiple pairs of Lithium atoms on opposite sides find expla- nation on the Peierls distortion. We also found that there are no sponta- neous symmetry breaking due to adsorption of other alkalines in polyacenes and the only case showing a distortion of polyacene is when a pair of Sodium atoms is adsorbed on it. Although there were previous studies about adsorption of metals on lar- ge sheet of carbon, we initially wanted to simplify the problem so that allowed us to obtain a better understanding of the reasons for symmetry breaking and then extend it to complex structures, for which, we found that the Peierls distortion is observable in small flakes, with appropriate symmetry, but can not be generalized to larger flakes and neither graphene strips as the minimum energy states of these cases do not correspond to this distortion. As an application on the methods we have used in the present work, a me- chanism for the decomposition reactions of chloromethane, dichloromethane and formyl chloride on graphene surface is proposed. For this, we calculate the reactions on the graphene surface with a Lithium atom absorbed on the center of it at the opposite side and we found intermediate production of radicals is reduced.
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