Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases

QR Code

Ab Initio Periodic Simulation of the Spectroscopic and Optical Properties of Novel Porous Graphene Phases

We present a detailed periodic ab initio quantum-mechanical simulation of two recently proposed systems, namely hydrogenated porous graphene (HPG) and biphenyl carbon (BPC), using hybrid HF-DFT functionals and all-electron Gaussian-type basis sets. The equilibrium geometry, the vibrational spectrum...

Full description

Bibliographic Details
Main Authors:	De La Pierre, Marco, Karamanis, P., Baima, J., Orlando, R., Pouchan, C., Dovesi, R.
Format:	Journal Article
Published:	American Chemical Society 2013
Online Access:	http://hdl.handle.net/20.500.11937/28558

Similar Items

Ab initio periodic modelling of the vibrational spectra of molecular crystals: the case of uracil
by: De La Pierre, Marco, et al.
Published: (2018)

Use of Ab Initio Methods for the Interpretation of the Experimental IR Reflectance Spectra of Crystalline Compounds
by: De La Pierre, Marco, et al.
Published: (2014)

On the full exploitation of symmetry in periodic (as well as molecular) self-consistentfield ab initio calculations
by: Orlando, R., et al.
Published: (2014)

Exploitation of symmetry in periodic Self-Consistent-Field ab initio calculations: application to large three-dimensional compounds
by: De La Pierre, Marco, et al.
Published: (2014)

Vibrational Spectroscopy of Minerals through Ab Initio Methods
by: de la Pierre, Marco, et al.
Published: (2016)

Structural, electronic and energetic properties of giant icosahedral fullerenes up to C6000: insights from an ab initio hybrid DFT study
by: Noël, Y., et al.
Published: (2014)

Ab initio investigation of majorite and pyrope garnets: Lattice dynamics and vibrational spectra
by: De La Pierre, Marco, et al.
Published: (2016)

The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study
by: Dovesi, R., et al.
Published: (2011)

CRYSTAL14: A program for the ab initio investigation of crystalline solids
by: Dovesi, R., et al.
Published: (2014)

Ab initio quantum mechanical study of [gamma]-AlOOH Boehmite: structure and vibrational spectrum
by: Noel, Y., et al.
Published: (2009)

Electronic structure, dielectric properties and infrared vibrational spectrum of fayalite: An ab initio simulation with an all-electron Gaussian basis set and the B3LYP functional
by: Noël, Y., et al.
Published: (2012)

Single-layered chrysotile nanotubes: A quantum mechanical ab initio simulation
by: D’Arco, P., et al.
Published: (2009)

The (100), (111) and (110) surfaces of diamond: an ab initio B3LYP study
by: De La Pierre, Marco, et al.
Published: (2014)

On the Use of Symmetry in the Ab Initio Quantum Mechanical Simulation of Nanotubes and Related Materials
by: Noel, Y., et al.
Published: (2010)

Ab-initio simulations of magnetic iron sulphides
by: Wright, Kathleen, et al.
Published: (2005)

The vibrational spectrum of [alpha]-AlOOH diaspore: An ab initio study with the CRYSTAL code
by: Demichelis, Raffaella, et al.
Published: (2007)

Erratum: The IR vibrational properties of six members of the garnet family: A quantum mechanical ab initio study (American Mineralogist (2011) 96 (1787-1798) DOI:10.2138/am.2013.615)
by: Dovesi, R., et al.
Published: (2013)

Ab-initio calculations of the structural, electronic and optical properties of (CdSe)2 clusters
by: Alselawe, A.I.A., et al.
Published: (2020)

Assessing Thermochemical Properties of Materials through Ab initio Quantum-mechanical Methods: The Case of α-Al2O3
by: Erba, A., et al.
Published: (2015)

Structure and stability of aluminium trihydroxides bayerite and gibbsite: A quantum mechanical ab initio study with the CRYSTAL06 code
by: Demichelis, Raffaella, et al.
Published: (2008)

Structure and energetics of imogolite: a quantum mechanical ab initio study with B3LYP hybrid functional
by: Demichelis, Raffaella, et al.
Published: (2010)

Properties of Carbon Nanotubes: An ab Initio Study Using Large Gaussian Basis Sets and Various DFT Functionals
by: Demichelis, Raffaella, et al.
Published: (2011)

Approximate ab initio calculations and the method of molecular fragments
by: Brailsford, David F.
Published: (1975)

Quantum-mechanical ab initio simulation of the Raman and IR spectra of Mn3Al2Si3O12 spessartine
by: Valenzano, L., et al.
Published: (2009)

Ab Initio Calculation of Li-Sn System: Unraveling New Phases of Superconducting Materials with Increasing Compression
by: Thong, Leng Lim, et al.
Published: (2021)

Toward an accurate ab initio estimation of compressibility and thermal expansion of diamond in the [0, 3000 K] temperature and [0, 30 GPa] pressures ranges, at the hybrid HF/DFT theoretical level
by: Prencipe, M., et al.
Published: (2014)

Ab Initio Modelling of the Structure and Properties of Crystalline Calcium Carbonate
by: Demichelis, Raffaella, et al.
Published: (2016)

Ab initio NMR studies of chemical constituents of piper sarmentosum
by: Ibrahim Ali , Noorbatcha
Published: (2002)

Ab Initio Simulations of the (101) Surfaces of Potassium Dihydrogenphosphate (KDP)
by: Carter, Damien, et al.
Published: (2006)

Ab initio investigation of lithium on the diamond C(100) surface
by: O’Donnell, Kane, et al.
Published: (2010)

The SIESTA method for ab initio order-N materials simulation
by: Gale, Julian, et al.
Published: (2002)

Ab-initio Quantum Mechanical Study of Akdalaite (5Al2O3· H2O): Structure and Vibrational Spectrum
by: Demichelis, Raffaella, et al.
Published: (2008)

Ab Initio Molecular Dynamics Simulations of (101) Surfaces of Potassium Dihydrogenphosphate
by: Carter, Damien, et al.
Published: (2011)

An ab initio study of C60 adsorption on the Si(001) surface
by: Gale, Julian, et al.
Published: (2005)

Superionic Conduction in Substoichiometric LiAl Alloy: An Ab Initio Study
by: Cucinotta, C., et al.
Published: (2009)

Quantum confinement effects in Gallium Nitride nanostructures: Ab initio investigations
by: Carter, Damien, et al.
Published: (2009)

Ab initio calculation of vibrational frequencies in a glassy state of selenium
by: Ahmad Nazrul Rosli,, et al.
Published: (2010)

Harmony search algorithms for ab initio protein tertiary structure prediction.
by: Rub, Mohammed Said Saleh Abual
Published: (2011)

Structure and Vibrational Spectra
by: Dovesi, R., et al.
Published: (2013)

Ab Initio Calculations of the Main Crystal Surfaces of Forsterite (Mg2SiO4): A Preliminary Study to Understand the Nature of Geochemical Processes at the Olivine Interface
by: Bruno, M., et al.
Published: (2014)