相关论文: Study of the electronic structure of short chain o…
Thiophene oligomers are an important class of organic materials for photovoltaic applications, owing to their unique optoelectronic properties. Recently it was suggested that incorporation of furan units to the thiophene chains, maintaining…
We report the near-edge x-ray absorption fine structure (NEXAFS) spectrum of a single layer of graphite (graphene) obtained by micromechanical cleavage of Highly Ordered Pyrolytic Graphite (HOPG) on a SiO2 substrate. We utilized a…
The electronic structure of high-quality van der Waals NiPS$_3$ crystals was studied using near-edge x-ray absorption spectroscopy (NEXAFS) and resonant photoelectron spectroscopy (ResPES) in combination with density functional theory (DFT)…
X-ray absorption fine-structure (XAFS) measurements supported by {\em ab initio} computations within the density functional theory (DFT) are employed to systematically characterize Fe-doped as well as Fe and Si-co-doped films grown by…
The electronic energy levels of cyclo(Glycine-Phenylalanine), cyclo(Tryptophan-Tyrosine) and cyclo(Tryptophan-Tryptophan) dipeptides are investigated with a joint experimental and theoretical approach. Experimentally, valence photoelectron…
We use density functional theory based first-principles method to investigate the bandstructure and phase stability in the laterally grown hexagonal C$_x$(BN)$_{1-x}$, two-dimensional Graphene and $h$-BN hybrid nanomaterials, which were…
Systematic investigation of atomic structure of N-ion implanted TiO2 (thin films and bulk ceramics) was performed by XPS measurements (core levels and valence bands) and first-principles density functional theory (DFT) calculations. In bulk…
We present the first review of the current state of the literature on electronic properties and phase transitions in TlX and TlMX2 (M = Ga, In; X = Se, S, Te) compounds. These chalcogenides belong to a family of the low-dimensional…
A detailed study of poly-[Ni(Salen)] polymer in its oxidized (Ox) and reduced (Red) states was conducted using X-ray photoelectron (XPS) and ultraviolet photoemission (UV PES) spectroscopy, near-edge X-ray absorption fine structure (NEXAFS)…
X-ray Photoelectron Spectroscopy (XPS) is generally used for chemical analysis of surfaces and interfaces. This method involves the analysis of changes in binding energies and peak shapes of elements under consideration. It is also possible…
Hydrogen as a fuel plays a crucial role in driving the transition to net zero greenhouse gas emissions. To realise its potential, obtaining a means of efficient storage is paramount. One solution is using metal hydrides, owing to their good…
Oligothiophenes are pi-conjugated semiconducting and fluorescent molecules whose self-assembly properties are widely investigated for application in organic electronics, optoelectronics, biophotonics and sensing. We report here an approach…
With the help of the recently developed SIESTA-PEXSI method [J. Phys.: Condens. Matter \textbf{26}, 305503 (2014)], we perform Kohn-Sham density functional theory (DFT) calculations to study the stability and electronic structure of…
The present manuscript considers the application of the method of the near-edge X-ray absorption spectroscopy (NEXAFS) for the investigation of the graphene-based systems (from free-standing graphene to the metal-intercalation-like…
The band structure and size-scaling of electronic properties in self-assembled cyclic oligothiophene nanotubes are investigated using density functional theory (DFT) for the first time. In these unique tubular aggregates, the {\pi}-{\pi}…
Amino acids are essential to all life. However, our understanding of some aspects of their intrinsic structure, molecular chemistry, and electronic structure is still limited. In particular the nature of amino acids in their crystalline…
We present an x-ray absorption spectroscopy study from the carbon $K$, sulfur $K$, and sulfur $L_{2,3}$ edges of crystalline oligothiophenes of varying length, i.e., bithiophene (2T), quaterthiophene (4T), and sexithiophene (6T), performed…
A novel nanoelectronic device is constructed by graphyne that is robustly connected between graphene electrodes, where graphyne is composed of hexagonal carbon rings and carbon chains. Owing to similarities between the bond lengths and unit…
We present a systematic theoretical study of the five smallest oligoacenes (naphthalene, anthracene, tetracene, pentacene, and hexacene) in their anionic,neutral, cationic, and dicationic charge states. We used density functional theory…
We report on the near edge X-ray absorption fine structure (NEXAFS) spectroscopy of hybrid organic-inorganic resists. These materials are nonchemically amplified systems based on Si, Zr, and Ti oxides, synthesized from organically modified…