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Article Dans Une Revue Journal of Physical Chemistry C Année : 2015

Electric property variations in nanosized hexagonal boron nitride/graphene hybrids

Résumé

Within the realm of hybrid materials built from graphene and white graphene (hexagonal boron nitride (h-BN)), this paper attempts to shed light on some unknown aspects concerning essential structure-property relationships one might come across in h-BN/graphene hybrids of finite size. To do so, we present and analyze the outcomes of a systematic study focalized on the electric properties and, more particularly, on the microscopic dipole polarizabilities and first hyperpolarizabilities of purposely chosen h-BN/graphene nanosized molecular hybrids comprising h-BN segments of increasing size. Quantum chemical computations reveal that size modifications of a h-BN segment confined in a given graphene host may induce dramatic electric property variations which vary in a rather surprising manner as a function of the graphene host. For instance, it is shown how a given h-BN fragment may induce precisely the reverse effect on band gap related properties when embedded in graphene hosts of apparently similar features; alternatively, it is demonstrated how this segment may cause precisely the same effect on graphene hosts which, at first glance, seem different. The strongest property oscillations we observed stem mainly from band gap fluctuations; however, this is only one aspect of the specific effect. By means of property partitioning within the fragmented-orbital Hirshfeld iterative (FOHI) scheme, and in particular, by introducing density-like polarizability representations, the influential importance of electron delocalization in rings of the graphene section is fully exposed. In addition to the above structure-property relationships, this work offers some thought-provoking preliminary evidence concerning the liaison between Clars theory of sextets and polarizability. © 2015 American Chemical Society.
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Dates et versions

hal-01598672 , version 1 (29-09-2017)

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Panaghiotis Karamanis, Nicolas Otero, Claude Pouchan. Electric property variations in nanosized hexagonal boron nitride/graphene hybrids. Journal of Physical Chemistry C, 2015, 119 (21), pp.11872-11885. ⟨10.1021/acs.jpcc.5b02793⟩. ⟨hal-01598672⟩
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