I. Introduction: Conceptual vs Fundamental andComputational Aspects of DFT1793II. Fundamental and Computational Aspects of DFT 1795A. The Basics of DFT: The Hohenberg−KohnTheorems1795B. DFT as a Tool for Calculating Atomic andMolecular Properties: The Kohn−ShamEquations1796C. Electronic Chemical Potential andElectronegativity: Bridging Computational andConceptual DFT1797III. DFT-Based Concepts and Principles 1798A. General Scheme: Nalewajski’s ChargeSensitivity Analysis1798B. Concepts and Their Calculation 18001. Electronegativity and the ElectronicChemical Potential18002. Global Hardness and Softness 18023. The Electronic Fukui Function, LocalSoftness, and Softness Kernel18074. Local Hardness and Hardness Kernel 18135. The Molecular Shape FunctionsSimilarity 18146. The Nuclear Fukui Function and ItsDerivatives18167. Spin-Polarized Generalizations 18198. Solvent Effects 18209. Time Evolution of Reactivity Indices 1821C. Principles 18221. Sanderson’s Electronegativity EqualizationPrinciple18222. Pearson’s Hard and Soft Acids andBases Principle18253. The Maximum Hardness Principle 1829IV. Applications 1833A. Atoms and Functional Groups 1833B. Molecular Properties 18381. Dipole Moment, Hardness, Softness, andRelated Properties18382. Conformation 18403. Aromaticity 1840C. Reactivity 18421. Introduction 18422. Comparison of Intramolecular ReactivitySequences18443. Comparison of Intermolecular ReactivitySequences18494. Excited States 1857D. Clusters and Catalysis 1858V. Conclusions 1860VI. Glossary of Most Important Symbols andAcronyms1860VII. Acknowledgments 1861VIII. Note Added in Proof 1862IX. References 1865

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Conceptual density functional theory.

Plasmonics is a research area merging the fields of optics and nanoelectronics by confining light with relatively large free-space wavelength to the nanometer scale - thereby enabling a family of novel devices. Current plasmonic devices at telecommunication and optical frequencies face significant challenges due to losses encountered in the constituent plasmonic materials. These large losses seriously limit the practicality of these metals for many novel applications. This paper provides an overview of alternative plasmonic materials along with motivation for each material choice and important aspects of fabrication. A comparative study of various materials including metals, metal alloys and heavily doped semiconductors is presented. The performance of each material is evaluated based on quality factors defined for each class of plasmonic devices. Most importantly, this paper outlines an approach for realizing optimal plasmonic material properties for specific frequencies and applications, thereby providing a reference for those searching for better plasmonic materials.

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Searching for better plasmonic materials

Searching for Better Plasmonic Materials

The reaction of M(II) acetate hydrate (M = Co, Ni, and Zn) with 1,3,5-benzenetricarboxylic (BTC) acid yields a material formulated as M3(BTC)2·12H2O. These compounds are isostructural as revealed by their XRPD patterns and a single crystal structure analysis performed on the cobalt containing solid [monoclinic, space group C2, a = 17.482 (6) A, b = 12.963 (5) A, c = 6.559 (2) A, β = 112.04°, V = 1377.8 (8) A, Z = 4]. This solid is composed of zigzag chains of tetra-aqua cobalt(II) benzenetricarboxylate that are hydrogen-bonded to yield a tightly held 3-D network. Upon liberating 11 water ligands per formula unit a porous solid results, M3(BTC)2·H2O, which was found to reversibly and repeatedly bind water without destruction of the framework. The proposed 1-D channels of the monohydrate have a pore diameter of 4 × 5 A, which is typical of those observed in zeolites and molecular sieves. The successful inclusion of ammonia into the porous solid was demonstrated. Larger molecules and others without a reactiv...

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Peter C. Schmidt

Papers

Theoretical investigations of the elastic constants in Laves phases

Ca3AuN : a calcium auride subnitride

Ca3AuN: ein Calciumauridsubnitrid

Electronegativity of atoms and molecular fragments

Molecular orbital electronegativity