Effect of the armchair and zigzag edge terminations on the properties of nanohelicenes: First-principles study

Domnin, Anton V.; Porsev, Vitaly V.; Ėvarestov, R. A.

doi:10.1016/j.cocom.2023.e00826

Cited by 5 publications

(3 citation statements)

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“…However, the preferred MIT type for this nanohelicene is not known a priori, which requires the calculation of four mentioned states, similar to [ 107 ]. The initially metallic [

]helicene and [

]helicene were studied in [ 113 ] in order to understand the effect of edge termination on the MIT type ( Figure 48 a). According to the results of [ 113 ], the lowest energy state for [

]helicene is state (ii), corresponding to Peierls MIT (see Figure 48 b).…”

Section: Theoretical Consideration Of Nanohelicenes In the Paradigm O...mentioning

confidence: 99%

“…The initially metallic [

]helicene and [

]helicene were studied in [ 113 ] in order to understand the effect of edge termination on the MIT type ( Figure 48 a). According to the results of [ 113 ], the lowest energy state for [

]helicene is state (ii), corresponding to Peierls MIT (see Figure 48 b). Thus, the preference for one or another MIT is determined by the edge termination of nanohelicene.…”

Section: Theoretical Consideration Of Nanohelicenes In the Paradigm O...mentioning

confidence: 99%

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Current State of Computational Modeling of Nanohelicenes

Porsev

Ėvarestov

2023

Nanomaterials

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This review considers the works that focus on various aspects of the theoretical description of nanohelicenes (other equivalent names are graphene spirals, graphene helicoid, helical graphene nanoribbon, or helical graphene)—a promising class of one-dimensional nanostructures. The intrinsic helical topology and continuous π-system lead to the manifestation of unique optical, electronic, and magnetic properties that are also highly dependent on axial and torsion strains. In this paper, it was shown that the properties of nanohelicenes are mainly associated with the peripheral modification of the nanohelicene ribbon. We have proposed a nomenclature that enables the classification of all nanohelicenes as modifications of some prototype classes.

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“…However, the preferred MIT type for this nanohelicene is not known a priori, which requires the calculation of four mentioned states, similar to [ 107 ]. The initially metallic [

]helicene and [

]helicene were studied in [ 113 ] in order to understand the effect of edge termination on the MIT type ( Figure 48 a). According to the results of [ 113 ], the lowest energy state for [

]helicene is state (ii), corresponding to Peierls MIT (see Figure 48 b).…”

Section: Theoretical Consideration Of Nanohelicenes In the Paradigm O...mentioning

confidence: 99%

“…The initially metallic [

]helicene and [

]helicene were studied in [ 113 ] in order to understand the effect of edge termination on the MIT type ( Figure 48 a). According to the results of [ 113 ], the lowest energy state for [

]helicene is state (ii), corresponding to Peierls MIT (see Figure 48 b). Thus, the preference for one or another MIT is determined by the edge termination of nanohelicene.…”

Section: Theoretical Consideration Of Nanohelicenes In the Paradigm O...mentioning

confidence: 99%

Current State of Computational Modeling of Nanohelicenes

Porsev

Ėvarestov

2023

Nanomaterials

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show abstract

“…For example, this was shown for chiral carbon nanotubes in the significant paper. 19 Our research group theoretically considered a number of other systems that have helical periodicity only: nanohelicenes, [20][21][22][23][24] polyacetylenes, 25 polytwistane, 26 chiral WS 2 nanotubes, 27 and achiral pristine and Janus nanotubes based on post-transition metal chalcogenides. 28 The symmetry of all the mentioned 1D systems is not associated with any bulk crystal, i.e.…”

Section: Introductionmentioning

confidence: 99%