Natural bonding orbitalThe equilibrium geometries, thermochemistry, and bonding of diiridium polynitrogen compounds Ir_2(N_5)_4 were predicted using density functional theory. For Ir_2(N_5)_4 the preferred structure was a novel paddle wheel structure. Natural bonding orbital (NBO) analysis ...
The electronic structure and chemical bonding of the layered ternary compounds ${\\mathrm{Ti}}_{2}\\mathrm{AlC}$ and ${\\mathrm{Ti}}_{2}\\mathrm{AlN}$ have been calculated by the ab initio pseudopotential total-energy method. The results... Y Zhou,Z Sun - 《Physical Review B》 被...
Electrostaticattractionresultsintheseoppositelychargedionspackingtogetherinalattice.Theattractiveforcesholdingtheionsinplacecanbereferredtoasionicbonds.1-2-2CovalentBonding Waterisaliquidatroomtemperature;carbondioxideandcarbontetrafluoridearegases.Noneofthesecompoundsiscomposedofions.Adifferentattractiveinteractionbetweenatoms...
But, the structure of most ceramics varies from relatively simple to highly complex. Being compounds, ceramics are made of different types of atoms of varying sizes. 但是大多数陶瓷结构是从相对简单到高度复杂。陶瓷是由不同大小的原子构成的。译文：但是大多数陶瓷结构是从相对简单到高度复杂。陶瓷是由不...
What are Ionic Compounds? - Ionic compounds consist of positive ions called cations and negative ions called anions, hence, ionic compounds often consist of a metal and non-metal. Learn more about structure, properties & examples of Ionic compounds at BY
The local interfacial structure and bonding at the rhombohedral twin interface in αAl_2O_3 (corundum)was studied by means of first-principles electronic-structure calculations based on the local den- sity functional theory. Two sets of geometrical interface models were selected, one with a termina...
The book illuminates the relationships of the electronic structures of these materials and shows how to calculate dielectric, conducting, and bonding properties for each.Harrison, Walter A关键词: electronic structure Chemical bonds Solid state physics Solid state chemistry ...
Structure and Bonding in Crystals, Volume II discusses the factors determining crystal structure. This book examines the principles of structure and bonding in complex solids. Divided into 13 parts, this volume begins with an overview of the development of atomic pseudopotentials and the discovery tha...
• Eel = kQ1Q2 / d For a given arrangement of ions, the lattice energy increases as the charges on the ions increase and their radii decrease. Arrange the following ionic compounds in order of increasing lattice energy: NaF, CsI, and CaO. Covalent Bonding Covalent Bonding The bond ...
The participation of the valence orbitals of actinides in bonding has been debated for decades. Recent experimental and computational investigations demonstrated the involvement of 6p, 6d and/or 5f orbitals in bonding. However, structural and spectroscop