相关论文: Spin covalent chemistry of carbon

The molecular dissociation energy has often been explained and discussed in terms of singlet bonds, formed by bounded pairs of valence electrons. In this work we use a highly correlated resonating valence bond ansatz, providing a consistent…

Suggested in the paper is the consideration of stable radicals of sp2 nanocarbons from the standpoint of spin-delocalized topochemistry. Characterized in terms of the total and atomically-partitioned number of effectively unpaired electrons…

Molecular orbital theory is powerful both as a conceptual tool for understanding chemical bonding, and as a theoretical framework for ab initio quantum chemistry. Despite its undoubted success, MO theory has well documented shortcomings,…

Chemical bonding is the stabilization of a composite molecular system caused by different interactions in and between the subsystems, among the strong kinds of bonding is covalent bonding especially important. Characteristic for covalent…

The chemical bond is an important local concept to understand chemical compounds and processes. Unfortunately, like most local concepts, the chemical bond and the bond order do not correspond to any physical observable and thus cannot be…

We introduce a theory of chemical bond with a corpuscular picture of electrons. It employs a minimal set of localized electron wave packets with 'floating and breathing' degrees of freedom and the spin-coupling of non-orthogonal…

We reconsider a key point in semiconductor physics, the splitting of the valence band states induced by the spin-orbit interaction, through a novel approach which uses neither the group theory formalism, nor the usual…

Spins in solids are cornerstone elements of quantum spintronics. Leading contenders such as defects in diamond, or individual phosphorous dopants in silicon have shown spectacular progress but either miss established nanotechnology or an…

Recently, a diffusion Monte Carlo algorithm was applied to the study of spin dependent interactions in condensed matter. Following some of the ideas presented therein, and applied to a Hamiltonian containing a Rashba-like interaction, a…

Crystal defects can confine isolated electronic spins and are promising candidates for solid-state quantum information. Alongside research focusing on nitrogen vacancy centers in diamond, an alternative strategy seeks to identify new spin…

We investigate the details of the electronic structure in the neighborhoods of a carbon atom vacancy in graphene by employing magnetization-constrained density-functional theory on periodic slabs, and spin-exact, multi-reference,…

Molecular nanomagnets show clear signatures of coherent behavior and have a wide variety of effective low-energy spin Hamiltonians suitable for encoding qubits and implementing spin-based quantum information processing. At the nanoscale,…

The way atoms attach to each other defines the function(s), e.g., mechanical, optical, electronic, of a given material. The nature of the chemical bond is, therefore, one of the most fundamental issues in materials. Both ionic interactions,…

The control of the ultracold collisions between neutral atoms is an extensive and successful field of study. The tools developed allow for ultracold chemical reactions to be managed using magnetic fields, light fields and spin-state…

The proton is a composite object with spin one-half, understood to contain highly relativistic spin one-half quarks exchanging spin-one gluons, each possibly with significant orbital angular momenta. While their fundamental interactions are…

Understanding the quantum dynamics of spin defects and their coherence properties requires accurate modeling of spin-spin interaction in solids and molecules, for example by using spin Hamiltonians with parameters obtained from…

We first argue that the covalent bond and the various closed-shell interactions can be thought of as symmetry broken versions of one and the same interaction, viz., the multi-center bond. We use specially chosen molecular units to show that…

We present a theoretical analysis of the electron spin decoherence in single Nitrogen-Vacancy defects in ultra-pure diamond. The electron spin decoherence is due to the interactions with Carbon-13 nuclear spins in the diamond lattice. Our…

Structure of the spin-orbit coupling varies from material to material and thus finding the correct spin-orbit coupling structure is an important step towards advanced spintronic applications. We show theoretically that the curvature in a…

We investigate the spin- and energy dependent tunneling through a single organic molecule (CoPc) adsorbed on a ferromagnetic Fe thin film, spatially resolved by low-temperature spin-polarized scanning tunneling microscopy. Interestingly,…