Long‐range interactions in embedded ionic cluster calculations

Quintanar, Carlos; Caballero, Reyna; Köster, Andreas M.

doi:10.1002/qua.10821

Cited by 13 publications

(11 citation statements)

References 28 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…Thus, LSDA was used to determine the structural characteristics including MgO bulk nearest‐neighbor distance, the relaxation and rumpling of the MgO(100) surface. LSDA and the cluster embedding approach have shown reliability in studying properties of rock‐salt‐structured ionic crystals 50. However, LSDA performs less effectively in predicting energies due to the inherent limitation of this approximation.…”

Section: Resultsmentioning

confidence: 99%

See 1 more Smart Citation

Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach

Quintanar

Caballero

Castaño

2005

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

ABSTRACT:We investigated the adsorption of carbon monoxide on the MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces, using an ab initio density functional cluster embedding approach. The relaxation and rumpling of the MgO surface were explored through potential energy curves. Then, the Mg adsorption site of sharp and rumpled surfaces was studied. Both local density and generalized gradient approximations were employed, and the orbitals were expanded as Gaussian atom-centered orbitals. It was found that the surface relaxes bulkward ϳ1.4%, but Mg ions displace more toward the bulk than the oxygen ions, producing a surface rumpling of ϳ0.95%. The energy obtained for CO adsorption on the pure MgO surface with the generalized gradient approximation using the Perdew-Wang (PW86) functional was as large as 1.6 kcal/mol. Finally, for all the systems studied in this work, the relaxed-rumpled surfaces showed a surface-CO adsorption energy larger than the sharp surfaces.

show abstract

Section: Resultsmentioning

confidence: 99%

“…To calculate the first nearest neighbor distance, a MgO‐33‐atom cluster embedded in an Evjen cube was used to model bulk MgO. A more detailed description of the procedures was published previously 50.…”

Section: Quantum Chemical Methodsmentioning

confidence: 99%

Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach

Quintanar

Caballero

Castaño

2005

Int J of Quantum Chemistry

Self Cite

View full text Add to dashboard Cite

show abstract

“…Physical applications of the neighbor shell concept include shell models to describe lattice vibrations (balls-and-springs approach to phonons [52]), tight-binding methods [53] to describe electronic properties of crystals, or electrostatic potential calculations based on point charges in ionic crystals [54]. Fig.…”

Section: Neighbor Shellsmentioning

confidence: 99%

Crystallography and Surface Structure: An Introduction for Surface Scientists and Nanoscientists

Hermann

2016

View full text Add to dashboard Cite

Book cover text: "The book cover includes a scanning electron miroscopy picture of a stepped Cu 2 O surface (large circular area) kindly provided by Marc Willinger, Fritz-Haber Institute Berlin." 2 PREFACE TO THE SECOND EDITIONAs a result of feedback from readers of the first edition of this book and from colleagues, this second edition is a major revision which goes beyond mere error correction and minor clarification.While the book has been modified and extended greatly, the initial concept of a combined tutorial introduction into surface crystallography, with bulk crystallography as a basis, and an overview of modern subjects for the advanced researcher is still conserved. Many sections have been updated for completeness and extended to include recent developments due to the advent of new and more refined measuring techniques.The second edition is also targeted at researchers working on graphene and other weakly adsorbing overlayers which form large size moiré patterns observed by scanning tunneling and electron microscopy. They might appreciate the new section on moiré lattice formation which until now has not been available in textbook format. Nanoparticle physicists and materials scientists who are interested in structure information of very small particles and seek to connect e.g. electronic and magnetic properties with structural data, may benefit from the sections about nanoparticles, crystal spheres, nanotubes, as well as faceting. This might also interest catalytic chemists trying to interpret chemical behavior such as reactivity by structural information of small particles.Specific items which have been newly added or revised include -nanoclusters and crystallites, giving a basic overview on structure details, -incommensurate and quasicrystals, being treated on a common basis, -basics of epitaxy and crystal growth, -further details on chiral surfaces and adsorbates, -the theoretical treatment of high-order commensurate (HOC) overlayers, -the theory of interference lattices and moiré patterns, -the geometric structure of high-symmetry adsorbate sites, -more detailed computational algorithms in the appendices, -structure database formats, documenting measured surface structures.Furthermore, the list of references to original publications and books on specific subjects has been revised and extended to account for more recent experimental and theoretical developments. The set of exercises concluding each section has been substantially enlarged following suggestions by readers of the first book edition. All structure graphics in this book have been created using the interac- PREFACE TO THE FIRST EDITIONThe objective of this book is to provide students and researchers with the crystallographic foundations necessary to understand structure and symmetry of surfaces and interfaces of crystalline materials. This includes macroscopic single crystals as well as crystalline nanoparticles. Knowledge of their geometric properties is a prerequisite for the interpretation of corresponding experimental and theoretica...

show abstract

“…For typical QM/MM calculations with large MM regions, the number of near-field NAIs that must be calculated by integral recurrence relations [20] is much smaller than the number of far-field NAIs. These far-field NAIs can be expressed to any desired accuracy by asymptotic integral expansions [17] of the form: 〈ab|scriptA^D(0)〉A ~ ∑mx∑my∑mz(−1)mmx!my!mz!(∂∂Dx)mx(∂∂Dy)my(∂∂Dz)mz1|trueA→−trueD→| 〈a+m|bfalse〉…”

Section: Recent Developments Of Demon2k That Permit Qm/mm Simulatimentioning

confidence: 99%

QM/MM Calculations with deMon2k

et al. 2015

View full text Add to dashboard Cite

Abstract:The density functional code deMon2k employs a fitted density throughout (Auxiliary Density Functional Theory), which offers a great speed advantage without OPEN ACCESSMolecules 2015, 20 4781 sacrificing necessary accuracy. Powerful Quantum Mechanical/Molecular Mechanical (QM/MM) approaches are reviewed. Following an overview of the basic features of deMon2k that make it efficient while retaining accuracy, three QM/MM implementations are compared and contrasted. In the first, deMon2k is interfaced with the CHARMM MM code (CHARMM-deMon2k); in the second MM is coded directly within the deMon2k software; and in the third the Chemistry in Ruby (Cuby) wrapper is used to drive the calculations. Cuby is also used in the context of constrained-DFT/MM calculations. Each of these implementations is described briefly; pros and cons are discussed and a few recent applications are described briefly. Applications include solvated ions and biomolecules, polyglutamine peptides important in polyQ neurodegenerative diseases, copper monooxygenases and ultra-rapid electron transfer in cryptochromes.

show abstract

Long‐range interactions in embedded ionic cluster calculations

Cited by 13 publications

References 28 publications

Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach

Adsorption of CO on the rumpled MgO(100), MgO(100):Ni, and MgO(100):Cr surfaces: A density functional approach

Crystallography and Surface Structure: An Introduction for Surface Scientists and Nanoscientists

QM/MM Calculations with deMon2k

Contact Info

Product

Resources

About