Theoretical Study of the Effect of Simultaneous Doping with Silicon, on Structure and Electronic Properties of Adamantane

Fotooh, Forough Kalantari; Atashparvar, Mehdi

doi:10.1134/s1990793119010202

Cited by 5 publications

(2 citation statements)

References 23 publications

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“…The effects of doping the adamantane scaffold with varying numbers of Si and Ge atoms have so far been studied only theoretically. Considerable consequences for the optoelectronic properties of the individual compounds have been predicted[ 32 , 33 , 34 ] and can now be experimentally confirmed (cf. optical band gaps of 4.35, 4.43, and 4.56 eV for [0] , [1] , and [2] , respectively; Table S2).…”

Section: Discussionmentioning

confidence: 96%

Selective One‐Pot Syntheses of Mixed Silicon‐Germanium Heteroadamantane Clusters

Köstler

Bolte

Lerner

2021

Chemistry A European J

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Si x Ge y alloys are emerging materials for modern semiconductor technology. Well-defined model systems of the bulk structures aid in understanding their intrinsic characteristics. Three such model clusters have now been realized in the form of the Si x Ge y heteroadamantanes [0], [1], and [2] through selective one-pot syntheses starting from Me 2 GeCl 2 , Si 2 Cl 6 , and [nBu 4 N]Cl. Compound [0] contains six GeMe 2 and four SiSiCl 3 vertices, whereas one and two of the GeMe 2 groups are replaced by SiCl 2 moieties in compounds [1] and [2], respectively. Chloride-ion-mediated rearrangement quantitatively converts [2] into [1] at room temperature and finally into [0] at 60 °C, which is not only remarkable in view of the rigidity of these cage structures but also sheds light on the assembly mechanism.

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Section: Discussionmentioning

confidence: 96%

Selective One‐Pot Syntheses of Mixed Silicon‐Germanium Heteroadamantane Clusters

Köstler

Bolte

Lerner

2021

Chemistry A European J

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“…On the other hand, silaadamantanes and silicon carbides, both of which are known as functional materials, are the typical examples of the Si/C mixed saturated compounds. Fotooh et al investigated the HOMO–LUMO gap changes brought about by Si substitutions in adamantane [ 27 ]. Miranda et al obtained the thermodynamic quantities of silaadamantane with theoretical calculations and compared them with those of adamantane and persilaadamantane [ 28 ].…”

Section: Introductionmentioning

confidence: 99%

Theoretical Study of Si/C Equally Mixed Dodecahedrane Analogues

et al. 2023

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To gain insight into the effect of Si/C arrangement on the molecular framework of strained polyhedral compounds, dodecahedrane analogues containing equal numbers of carbon and silicon (Si/C equally mixed dodecahedrane analogues) were investigated using the ab initio molecular orbital method. There are 1648 isomers for which the Si/C arrangement on the molecular framework is different. Based on the geometry optimization of all the isomers as well as the carbon and silicon analogues, the characteristics of the structure, relative energy, and strain energy of the Si/C equally mixed compounds are presented. Then, important factors controlling the relative energy, such as strain energy, are proposed through regression analysis. Also discussed is the correlation between the relative energy and the indices of Si/C dispersion, such as the number of skeletal C–Si single bonds and condensed five-membered rings constituting the polyhedral structure.

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Increasing the Performance of Cathode Material in Alkaline (Li, Na and K) Ion Battersis: Synthesis and Characterization

Monajjemi

Ziglari

Taghvamanesh

2021

Russ. J. Phys. Chem. B

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Theoretical Study of the Effect of Simultaneous Doping with Silicon, on Structure and Electronic Properties of Adamantane

Cited by 5 publications

References 23 publications

Selective One‐Pot Syntheses of Mixed Silicon‐Germanium Heteroadamantane Clusters

Selective One‐Pot Syntheses of Mixed Silicon‐Germanium Heteroadamantane Clusters

Theoretical Study of Si/C Equally Mixed Dodecahedrane Analogues

Increasing the Performance of Cathode Material in Alkaline (Li, Na and K) Ion Battersis: Synthesis and Characterization

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