Thomas Heine 교수

The discovery of graphene and other two-dimensional (2D) materials together with recent advances in exfoliation techniques have set the foundations for the manufacturing of single layered sheets from any layered 3D material. The family of 2D materials encompasses a wide selection of compositions including almost all the elements of the periodic table. This derives into a rich variety of electronic properties including metals, semimetals, insulators and semiconductors with direct and indirect ban

The components of nucleus-independent chemical shift (NICS) tensors for Dnhn-annulenes are discussed as indexes of the aromatic character of electronic π systems. The component corresponding to the principal axis perpendicular to the ring plane, NICSzz, is found to be a good measure for the characterisation of the π system of the ring. Isotropic NICS values at ring centres contain large influences from the σ system and from all three principal components of the NICS tensor. At large distances aw

CONSPECTUS: After the discovery of graphene and the development of powerful exfoliation techniques, experimental preparation of two-dimensional (2D) crystals can be expected for any layered material that is known to chemistry. Besides graphene and hexagonal boron nitride (h-BN), transition metal chalcogenides (TMC) are among the most studied ultrathin materials. In particular, single-layer MoS2, a direct band gap semiconductor with ∼1.9 eV energy gap, is popular in physics and nanoelectronics, b

The response of a molecule to an applied external magnetic field can be evaluated by a graphical representation of the induced magnetic field. We have applied this technique to four representative, cyclic organic molecules, that is, to aromatic (C(6)H(6), D(6h)), anti-aromatic (C(4)H(4), D(2h)) and non-aromatic (C(4)H(8), D(4h), and C(6)H(12), D(3d)) molecules. The results show that molecules that contain a pi system possess a long-range magnetic response, while the induced magnetic field is sho

Transition-metal dichalcogenides TX2 (T = W, Mo; X = S, Se, Te) are layered materials that are available in ultrathin forms such as mono-, bi- and multilayers, which are commonly known as two-dimensional materials. They have an intrinsic band gap in the range of some 500 meV to 2 eV, depending on the composition and number of layers, and giant intrinsic spin-orbit splittings for odd layer numbers, and, in conjunction with their high chemical and mechanical stability, they qualify as candidate ma

The structure and electronic structure of layered noble-transition-metal dichalcogenides MX2 (M=Pt and Pd, and chalcogenides X=S, Se, and Te) have been investigated by periodic density functional theory (DFT) calculations. The MS2 monolayers are indirect band-gap semiconductors whereas the MSe2 and MTe2 analogues show significantly smaller band gap and can even become semimetallic or metallic materials. Under mechanical strain these MX2 materials become quasi-direct band-gap semiconductors. The

Covalent-Organic Frameworks (COFs) are a new family of 2D and 3D highly porous and crystalline materials built of light elements, such as boron, oxygen and carbon. For all 2D COFs, an AA stacking arrangement has been reported on the basis of experimental powder XRD patterns, with the exception of COF-1 (AB stacking). In this work, we show that the stacking of 2D COFs is different as originally suggested: COF-1, COF-5, COF-6 and COF-8 are considerably more stable if their stacking arrangement is

A review. The following topics are discussed: interaction of mols. with magnetic field (shielding function); special NMR properties of arom. mols.; magnetically induced current densities and related models; induced magnetic fields of mols.; electron delocalization and magnetic response for some mols. [on SciFinder (R)]