Improved grid‐based algorithm for Bader charge allocation

Sanville, E.; Kenny, Steven D.; Smith, Roger; Henkelman, Graeme

doi:10.1002/jcc.20575

Cited by 3,569 publications

(2,314 citation statements)

References 16 publications

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“…(3)] are consistent with those obtained by the conventional volume integration methods. The differences do not exceed 0.11 e between the charges from BADERWIN (Sanville et al, 2007) and those from the flux of the electric field. However, discrepancies are larger between the charges obtained from NEWPROP (Souhassou, 1999;Souhassou & Blessing, 1999) and those of the two other methods, and even reach 0.35 e for the C9 atom.…”

Section: Electrostatic Potential and Fieldmentioning

confidence: 78%

Section: Topological Analyses and Derived Atomic Chargesmentioning

confidence: 99%

“…Recently, an entirely numerical and robust computation to define the atomic basins and to integrate the electrons to obtain AIM charges was developed by Henkelman et al (2006) and is based on the steepest ascent algorithm (Sanville et al, 2007). This approach has been implemented in the BADERWIN program (Sanville et al, 2007). We have recently shown that the integrated atomic charges obtained by this numerical procedure are as accurate as those using sophisticated methods for experimental electron density (Courcot et al, 2007).…”

Section: Topological Analyses and Derived Atomic Chargesmentioning

confidence: 99%

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Charge density and electrostatic potential analyses in paracetamol

Bouhmaida

Bonhomme

Guillot

et al. 2009

Acta Crystallogr Sect B

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The electron density of monoclinic paracetamol was derived from high-resolution X-ray diffraction at 100 K. The HansenCoppens multipole model was used to refine the experimental electron density. The topologies of the electron density and the electrostatic potential were carefully analyzed. Numerical and analytical procedures were used to derive the charges integrated over the atomic basins. The highest charge magnitude (À1.2 e) was found for the N atom of the paracetamol molecule, which is in agreement with the observed nucleophilic attack occurring in the biological media. The electric field generated by the paracetamol molecule was used to calculate the atomic charges using the divergence theorem. This was simultaneously applied to estimate the total electrostatic force exerted on each atom of the molecule by using the Maxwell stress tensor. The interaction electrostatic energy of dimers of paracetamol in the crystal lattice was also estimated.

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Section: Electrostatic Potential and Fieldmentioning

confidence: 78%

Section: Topological Analyses and Derived Atomic Chargesmentioning

confidence: 99%

Section: Topological Analyses and Derived Atomic Chargesmentioning

confidence: 99%

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Charge density and electrostatic potential analyses in paracetamol

Bouhmaida

Bonhomme

Guillot

et al. 2009

Acta Crystallogr Sect B

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“…The charge distributions of Sr and O surface atoms for 3 and 6 unit cell thickness of thin film were compared by using Bader code. [62][63][64] It was found that strontium and oxygen ions bear 1.54 e and -1.37e charges, respectively, for 3 unit cell and 1.54 e and -1.27 e charges, respectively, for 6 unit cell thicknesses. One can see some small difference for the atomic charge of O ions, while the charge state of Sr ions remains intact.…”

Section: Computational Methods and Modelsmentioning

confidence: 99%

Theoretical Investigation of the Interfaces and Mechanisms of Induced Spin Polarization of 1D Narrow Zigzag Graphene- and h-BN Nanoribbons on a SrO-Terminated LSMO(001) Surface

et al. 2017

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The structure of the interfaces and the mechanisms of induced spin polarization of 1D infinite and finite narrow graphene-and h-BN zigzag nanoribbons placed on SrO-terminated La 1-x Sr x MnO 3 (LSMO) (001) surface were studied using Density Functional (DFT) electronic structure calculations. It was found that the p-conjugated nanofragments are bounded with LSMO(001) surface by weak disperse interactions. The types of coordination of the fragments, the strength of bonding and the rate of spin polarization depend upon the nature of the fragments. Infinite and finite graphene narrow zigzag nanoribbons are characterized by the lift of the spin degeneracy and strong spin-polarization caused by interface-induced structural asymmetry and oxygen-mediated indirect exchange interactions with Mn ions of LSMO support. Spin polarization changes the semiconducting nature of infinite graphene nanoribbons to half-metallic state with visible spin-up density of states at the Fermi level. The h-BN nanoribbon binding energy is weaker than graphene nanoribbon ones with noticeably shorter interlayer distance. The asymmetry effect and indirect exchange interactions cause spin polarization of h-BN nanoribbon as well with formation of embedded states inside the band gap. The results show a possibility to use one-atom thick nanofragments to design LSMO-based heterostructures for spintronic nanodevices with h-BN as an inert spacer to develop different potential barriers.Keywords: LSMO thin film, pentacene, spin states, induced spin polarization, graphene and h-BN nanoribbons, heterostructures, DFT+U calculations.* Author to whom correspondence should be addressed.The progress in developing of graphene-based spintronic nanodevices is related with weak spin-orbital interactions of carbon atoms, which enable one to utilize extremely high mobility of electrons together with long spin transport length. [1][2][3] The effectiveness of spin injection in carbon nanostructures by ferromagnetic supports (e.g. Ni(111)) has already been discovered experimentally and interpreted theoretically. 4,5 In particular, high magnetoresistance has been detected in p-conjugated organic media on ferromagnetic supports. 6-10 Isolating h-BN fragments located between graphene and ferromagnetic metallic supports have been used for chemical passivation of the surfaces and creation of tunnel contacts to promote graphene spin injection. [11][12][13] It was demonstrated that in 2D nanoheterostructures the injection coherence length could achieve up to 350 µm 14,15 due to interface-related Buchkov-Rashba effect. 16,17,18 Bychkov-Rashba effect is caused by the lift of spin degeneracy due to structure inverse asymmetry (SIA) 18 in 2D electron gas (2DEG) at the interfaces. 2DEG is confined by the effective electric field oriented in [001] direction caused by SIA effect, which, in many cases, is much stronger than the bulk symmetrical features. 19 For nonmagnetic surfaces, the Rashba field lifts the spin degeneracy of the surface states, 19 whereas for magnetic ones, it le...

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“…Bader charge analysis 26 was used to estimate charge transfer using the Henkelmans group program. [27][28][29] Our calculated macroscopic dielectric constants using the Kohn-Sham independent-particle picture were collected by using a (11 Â 11 Â 5) grid for stage 1 and (7 Â 7 Â 5) for stage 2.…”

Section: Computational Detailsmentioning

confidence: 99%

Optical signatures of bulk and solutions of KC8 and KC24

Tristant

Wang

Gerber

et al. 2015

Journal of Applied Physics

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We first performed an analysis of the shape of the Raman features of potassium-intercalated graphite at stage 1 (KC 8 GIC) and 2 (KC 24 GIC), respectively. By varying the excitation energy from ultraviolet to infrared, we observed a sign change of the Fano coupling factor below and above the optical transition related to the shift of the Fermi level which was determined from first principle calculations. This behavior is explained by a sign change in the Raman scattering amplitude of the electronic continuum. The GICs were then dissolved in two different solvents (N-Methyl-2-pyrrolidone and tetrahydrofuran), and the absorbance of the graphenide solutions obtained was measured in the UV range. Two peaks were observed which correspond to the maximum of the computed imaginary part of the optical index. V C 2015 AIP Publishing LLC.

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Improved grid‐based algorithm for Bader charge allocation

Cited by 3,569 publications

References 16 publications

Charge density and electrostatic potential analyses in paracetamol

Charge density and electrostatic potential analyses in paracetamol

Theoretical Investigation of the Interfaces and Mechanisms of Induced Spin Polarization of 1D Narrow Zigzag Graphene- and h-BN Nanoribbons on a SrO-Terminated LSMO(001) Surface

Optical signatures of bulk and solutions of KC8 and KC24

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