Ab initio vibrational and thermodynamic properties of adamantane, sila-adamantane (Si10H16), and C9Si1H16 isomers

Miranda, W.D.S.A.; Coutinho, Samir S.; Tavares, M.S.; Moreira, E.; Azevedo, David L.

doi:10.1016/j.molstruc.2016.05.103

Cited by 14 publications

(4 citation statements)

References 66 publications

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“…The BN-nanobelt thermodynamic properties were calculated through only PBE functional and DNP basis sets. All calculations are done at 0 K than to estimate thermodynamic properties at finite temperature, and it was necessary considering translational, rotational, and vibrational components to determine enthalpy, entropy, free energy, and heat capacity at constant pressure [27,28].…”

Section: Methodologiesmentioning

confidence: 99%

“…The Raman spectrum is based on the Raman effect of inelastic scattering of monochromatic light, resulting in the energy of incident photons being shifted up or down, employed to study the vibrational, rotational, and other low-frequency modes. The energy shift is defined by the vibrational frequency and the proportion of the inelastically scattered light is defined by the spatial derivatives of the macroscopic polarization [43], as also described in previous works to others types of systems following this same scheme [28,[44][45][46][47][48]. However, after calculating Raman activities, the DMol 3 code can display corresponding Raman cross sections (intensity) for the Stokes component of the i 𝑡ℎ mode for a given experiment incident light frequency and temperature using the Eq.…”

Section: A Structural Stability and Electronic Propertiesmentioning

confidence: 99%

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First-principle investigation of boron nitride nanobelt

Barbosa,

de Almeida,

Moreira

et al. 2021

Preprint

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In this paper, we report a new boron nitride molecular structure called BN-nanobelt, an inorganic analog of (12)cyclophenacene synthesized in 2017. An extensive investigation using Density Functional Theory (DFT) and Quantum Molecular Dynamics (QMD) calculations showed that BN-nanobelt is a structurally and thermally stable molecule with all positive vibrational frequencies. BN-nanobelt behaves as an insulator, and it absorbs in the ultraviolet region, suggesting a potential application as a UV detector. All results presented in this paper indicate structural stability and the possibility of its synthesis. We hope that the proposed BN-nanobelt structure could stimulate further experimental investigations on its synthesis and bring potential novel technological applications.

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Section: Methodologiesmentioning

confidence: 99%

Section: A Structural Stability and Electronic Propertiesmentioning

confidence: 99%

First-principle investigation of boron nitride nanobelt

Barbosa,

de Almeida,

Moreira

et al. 2021

Preprint

View full text Add to dashboard Cite

show abstract

“…The difference in energy of the resulting scattered photon can be related to the energy differences in the rotational and vibrational states. Raman spectroscopy is widely utilized in chemistry and material science, [218][219][220][221] as chemical bonds, functional groups and even different hybridization states are detectable. 222,223 Especially, it is utilized in applications related to analytical chemistry, 224 forensic science (analysis of drugs or paints), 225,226 geology and mineralogy (e.g.…”

Section: Afm and Raman Spectroscopytip-enhanced Raman Spectroscopy (Ters)mentioning

confidence: 99%

Recent advances in hybrid measurement methods based on atomic force microscopy and surface sensitive measurement techniques

2017

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“…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 ]. Silicon carbides with diamond-type crystal structures made of only C–Si bonds have been utilized in a wide variety of fields because of their unique semiconductor and mechanical characteristics.…”

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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Ab initio vibrational and thermodynamic properties of adamantane, sila-adamantane (Si10H16), and C9Si1H16 isomers

Cited by 14 publications

References 66 publications

First-principle investigation of boron nitride nanobelt

First-principle investigation of boron nitride nanobelt

Recent advances in hybrid measurement methods based on atomic force microscopy and surface sensitive measurement techniques

Theoretical Study of Si/C Equally Mixed Dodecahedrane Analogues

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