Spin polarization in SCC-DFTB

Melix, Patrick; Oliveira, Augusto F.; Rüger, Robert; Heine, Thomas

doi:10.1007/s00214-016-1991-9

Cited by 11 publications

(12 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…The presence of the layer was found to reduce by one order of magnitude the current with respect to the free surface, in agreement with experimental data [327]. Monolayers (OH, HS and S) were also added in a DFTB study of the sulfidization-amine flotation mechanism of smithsonite in order to model the hydration effect of water and the sulfidization effect on the ZnCO 3 (101) surface [328]. The structural study of a water monolayer on oxide surfaces has led to several DFTB studies, for example on ZnO [329], on a TiO 2 anatase surface [330] or on an alumina surface on which it has been found that water dissociates rapidly, leading to an -OH group coverage of about 4.2 groups/nm 2 [331].…”

Section: Supported or Embedded Systemssupporting

confidence: 79%

See 1 more Smart Citation

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Spiegelman

Tarrat

Cuny

et al. 2020

Advances in Physics: X

View full text Add to dashboard Cite

The scope of this article is to present an overview of the Density Functional based Tight Binding (DFTB) method and its applications. The paper introduces the basics of DFTB and its standard formulation up to second order. It also addresses methodological developments such as third order expansion, inclusion of non-covalent interactions, schemes to solve the self-interaction error, implementation of long-range short-range separation, treatment of excited states via the time-dependent DFTB scheme, inclusion of DFTB in hybrid high-level/low level schemes (DFT/DFTB or DFTB/MM), fragment decomposition of large systems, large scale potential energy landscape exploration with molecular dynamics in ground or excited states, nonadiabatic dynamics. A number of applications are reviewed, focusing on -(i)-the variety of systems that have been studied such as small molecules, large molecules and biomolecules, bare or functionalized clusters, supported or embedded systems, and -(ii)-properties and processes, such as vibrational spectroscopy, collisions, fragmentation, thermodynamics or non-adiabatic dynamics. Finally outlines and perspectives are given. ARTICLE HISTORY

show abstract

Section: Supported or Embedded Systemssupporting

confidence: 79%

“…where index l μ indicates the shell associated with orbital μ on a given atom. Note that Melix et al [101] use a version resolved to atoms only where the spin-polarized DFTB energy is…”

Section: Spin-polarized Dftbmentioning

confidence: 99%

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Spiegelman

Tarrat

Cuny

et al. 2020

Advances in Physics: X

View full text Add to dashboard Cite

show abstract

“…[130] Most widely applied parameters include the mat-sci parameters for DFTB0, [131] the mio parameters for SCC-DFTB, and more recently the 3ob [132] parametrization, applicable to DFTB2 and DFTB3. Spin polarization [133,134] and spin-orbit coupling (SOC) [135] can also be included. London dispersion interactions are commonly treated using an a posteriori correction [136,137] or the manybody dispersion (MBD) approach.…”

Section: Methodsmentioning

confidence: 99%

Proximity Effect in Crystalline Framework Materials: Stacking‐Induced Functionality in MOFs and COFs

Kuc

Springer

Batra

et al. 2020

Adv Funct Materials

Self Cite

View full text Add to dashboard Cite

Metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) consist of molecular building blocks being stitched together by strong bonds. They are well known for their porosity, large surface area, and related properties. The electronic properties of most MOFs and COFs are the superposition of those of their constituting building blocks. If crystalline, however, solid-state phenomena can be observed, such as electrical conductivity, substantial dispersion of electronic bands, broadened absorption bands, formation of excimer states, mobile charge carriers, and indirect band gaps. These effects emerge often by the proximity effect caused by van der Waals interactions between stacked aromatic building blocks. Herein, it is shown how functionality is imposed by this proximity effect, that is, by stacking aromatic molecules in such a way that extraordinary properties emerge in MOFs and COFs. After discussing the proximity effect in graphene-related materials, its importance for layered COFs and MOFs is shown. For MOFs with well-defined structure, the stacks of aromatic building blocks can be controlled via varying MOF topology, lattice constant, and by attaching steric control units. Finally, an overview of theoretical methods to predict and analyze these effects is given, before the layer-by-layer growth technique for well-ordered surface-mounted MOFs is summarized.

show abstract

“…[132] Most widely applied parameters include the mat-sci parameters for DFTB0, [133] the mio parameters for SCC-DFTB, and more recently the 3ob [134] parametrization, applicable to DFTB2 and DFTB3. Spin polarization [135,136] and spin-orbit coupling (SOC) [137] can also be included. London dispersion interactions are commonly treated using an a posteriori correction [138,139] or the many-body dispersion (MBD) approach.…”

Section: Dftbmentioning

confidence: 99%

Proximity Effect in Crystalline Framework Materials: Stacking-Induced Functionality in MOFs and COFs

Kuc¹,

Springer²,

Batra³

et al. 2019

Preprint

Self Cite

View full text Add to dashboard Cite

<div>Metal-organic frameworks (MOFs) and covalent organic frameworks (COFs) consist of molecular building blocks being stitched together by strong bonds. They are well known for their porosity, large surface area, and related properties. The electronic properties of most MOFs and COFs are the superposition of those of their constituting building blocks. If crystalline, however, solid-state phenomena can be observed, such as electrical conductivity, substantial dispersion of electronic bands, broadened absorption bands, formation of excimer states, mobile charge carriers, and indirect band gaps. These effects emerge often by the proximity effect caused by the van-der-Waals interactions between stacked aromatic building blocks. This Progress Report shows how functionality is imposed by this proximity effect, that is, by stacking aromatic molecules in such a way that extraordinary electronic and optoelectronic properties emerge in MOFs and COFs. After discussing the proximity effect in graphene-related materials, its importance for layered COFs and MOFs is shown. For MOFs with well-defined structure, the stacks of aromatic building blocks can be controlled via varying MOF topology, lattice constant, and by attaching steric control units. Finally, an overview of theoretical methods to predict and analyze these effects is given, before the layer-by-layer growth technique for well-ordered surface-mounted MOFs is summarized.</div>

show abstract

Spin polarization in SCC-DFTB

Cited by 11 publications

References 28 publications

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Density-functional tight-binding: basic concepts and applications to molecules and clusters

Proximity Effect in Crystalline Framework Materials: Stacking‐Induced Functionality in MOFs and COFs

Proximity Effect in Crystalline Framework Materials: Stacking-Induced Functionality in MOFs and COFs

Contact Info

Product

Resources

About