Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements

Pietro, Willliam J; Francl, Michelle; Hehre, Warren J.; Defrees, D. J.; Pople, J. A.; Binkley, J. Stephen

doi:10.1021/ja00383a007

Cited by 1,181 publications

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“…Geometry relaxation and electronic structure properties (eigenvalues, eigenfunctions, density of states) of various C 6n 2 H 6n clusters are extrapolated by DFT calculations on a split-valence double-zeta (3-21g [20][21][22]) and a minimal (STO-3G [23,24]) basis set, as implemented in the GAUSSIAN code [25]. The semiempirical three-parameter hybrid nonlocal exchange and correlation functional of Becke and Lee, Yang and Parr [26][27][28][29] (B3LYP) has been chosen here for its capacity to predict a large range of molecular properties for aromatic systems [30,31].…”

Section: Methodsmentioning

confidence: 99%

A multiscale study of electronic structure and quantum transport in C_6n²H_6n-based graphene quantum dots

Deretzis

Forte

Grassi

et al. 2010

J. Phys.: Condens. Matter

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We implement a bottom-up multiscale approach for the modeling of defect localization in C 6n 2 H6n islands, i.e. graphene quantum dots with a hexagonal symmetry, by means of density functional and semiempirical approaches. Using the ab initio calculations as a reference, we recognize the theoretical framework under which semiempirical methods describe adequately the electronic structure of the studied systems and thereon proceed to the calculation of quantum transport within the non-equilibrium Green's function formalism. The computational data reveal an impurity-like behavior of vacancies in these clusters and evidence the role of parameterization even within the same semiempirical context. In terms of conduction, failure to capture the proper chemical aspects in the presence of generic local alterations of the ideal atomic structure results in an improper description of the transport features. As an example, we show wavefunction localization phenomena induced by the presence of vacancies and discuss the importance of their modeling for the conduction characteristics of the studied structures.

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Section: Methodsmentioning

confidence: 99%

A multiscale study of electronic structure and quantum transport in C_6n²H_6n-based graphene quantum dots

Deretzis

Forte

Grassi

et al. 2010

J. Phys.: Condens. Matter

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“…The full geometry optimization of 4-MPTP was carried out at the B3LYP/6-31G(d) level of theory [17][18][19][20] .…”

Section: Calculationmentioning

confidence: 99%

Raman and Surface Enhanced Raman Signals of the Sensor 1-(4-Mercaptophenyl)-2,4,6-Triphenylpyridinium Perchlorate

Célis

Campos‐Vallette

Vega

et al. 2015

J. Chil. Chem. Soc.

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The sensor 1-(4-mercaptophenyl)-2,4,6-triphenylpyridinium perchlorate compound was vibrationally characterized using Raman and the Surface-Enhanced Raman techniques, SERS and Shell-Isolated Nanoparticles-Enhanced Raman Spectroscopy (SHINERS). The Raman spectrum was analyzed and the band assignment was supported using DFT data at the B3LYP/6-31G(d) level. SERS data allowed infer about the orientation of the analyte on the naked Ag surface. EHT calculations for an Ag/analyte model represent well the SERS spectrum supporting the Ag-S bond formation. The SHINERS spectrum was obtained by using Ag@SiO 2 nanoparticles prepared at two different time of the SiO 2 coating process. The most intense SHINERS spectral signals of the compound (100 nM) were obtained after 20 minutes of the Ag@SiO 2 formation. No charge-transfer was concluded from the SHINERS experiments.

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“…The geometry of the studied compound was evaluated using the DFT level of the three-parameter compound functional of Becke (B3LYP) [31]. The geometrical parameters, infrared wavenumbers, and intensities were obtained for all atoms by the 3-21G * basis [32][33][34][35]. The geometry structure was optimized under no constraint.…”

Section: Methodsmentioning

confidence: 99%

Chemical Synthesis, Electronic Study, and Vibrational Analysis of a New Organic Copolymer Based on PVK and 3-nhexylthiophene

et al. 2010

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Conjugated polymers containing carbazole moieties either in the main or in the side chains have attracted much attention because of their unique electronic properties, to their high photoluminescence quantum efficiency, and thermal stability. The aim of this work is to study a new organic copolymer which combines the PVK properties and those of PHT. We will describe in this study the protocol synthesis, the chemical structure, and the electronic and vibrational properties of the resulting copolymer. The experimental and theoretical studies are combined in order to describe the properties of this material. These properties suggest this compound (PVK-PHT) to be a good candidate for optoelectronic application.

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Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements

Cited by 1,181 publications

References 0 publications

A multiscale study of electronic structure and quantum transport in C_6n²H_6n-based graphene quantum dots

A multiscale study of electronic structure and quantum transport in C_6n²H_6n-based graphene quantum dots

Raman and Surface Enhanced Raman Signals of the Sensor 1-(4-Mercaptophenyl)-2,4,6-Triphenylpyridinium Perchlorate

Chemical Synthesis, Electronic Study, and Vibrational Analysis of a New Organic Copolymer Based on PVK and 3-nhexylthiophene

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Self-consistent molecular orbital methods. 24. Supplemented small split-valence basis sets for second-row elements

Cited by 1,181 publications

References 0 publications

A multiscale study of electronic structure and quantum transport in C6n2H6n-based graphene quantum dots

A multiscale study of electronic structure and quantum transport in C6n2H6n-based graphene quantum dots

Raman and Surface Enhanced Raman Signals of the Sensor 1-(4-Mercaptophenyl)-2,4,6-Triphenylpyridinium Perchlorate

Chemical Synthesis, Electronic Study, and Vibrational Analysis of a New Organic Copolymer Based on PVK and 3-nhexylthiophene

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A multiscale study of electronic structure and quantum transport in C_6n²H_6n-based graphene quantum dots

A multiscale study of electronic structure and quantum transport in C_6n²H_6n-based graphene quantum dots