Related papers: Aza-Triangulene: On-Surface Synthesis, Electronic …
Here, we report the synthesis of hard carbon materials(CSH) made from corn starch and their application as an anode in lithium-ion batteries. The study shows that the Microstructure and electrochemical properties of CSHs are affected by…
In this paper, we have analysed the electronic and mechanical properties of Nitrogen(N) doped (6,1) SWCNTs based on first-principles and Molecular dynamic (MD) simulation. A schematic N-doping on SWCNT was performed along zigzag(zz) and…
Tricobalt tetraoxide (Co3O4) is an important catalyst and Co3O4(110) is a frequently exposed surface in Co3O4 nanomaterials. We employed Density-functional theory with on-site Coulomb repulsion U term to study the atomic structures,…
Atomically thin boron nitride (BN) nanosheets have been found an excellent substrate for noble metal particles enabled surface enhanced Raman spectroscopy (SERS), thanks to their good adsorption of aromatic molecules, high thermal stability…
We study sub-surface arsenic dopants in a hydrogen terminated Si(001) sample at 77 K, using scanning tunnelling microscopy and spectroscopy. We observe a number of different dopant related features that fall into two classes, which we call…
A study of spherical maghemite nanoparticles on a two dimensional triangular array was carried out using a stochastic Landau-Lifshitz-Gilbert (sLLG) approach. The simulation method was first validated with a triangular array of simple…
Fe-doped ZnO nanocrystals are successfully synthesized and structurally characterized by using x-ray diffraction and transmission electron microscopy. Magnetization measurements on the same system reveal a ferromagnetic to paramagnetic…
We have studied the anomalous Nernst effect (ANE) in [Fe3O4/Pt]-based heterostructures, by measuring the ANE-induced electric field with a magnetic field applied normal to the sample surface, in the perpendicular magnetized configuration,…
Rare-earth trihydrides ($R$H$_3$) exhibit intriguing coupled electronic and structural properties as a function of doping, hydrogen vacancies, and thermodynamic conditions. Theoretical studies of these materials typically rely on density…
Open-shell benzenoid polycyclic aromatic hydrocarbons, known as magnetic nanographenes, exhibit unconventional p-magnetism arising from topological frustration or strong electronic-electron (e-e) interaction. Imprinting multiple strongly…
Ammonium DiNitramide (ADN) is one of the most promising green energetic oxidizers for future rocket propellant formulations. In the present work, we report a detailed theoretical study on structural, elastic, and vibrational properties of…
The self-assembly of pyridyl-functionalized triazine (T4PT) was studied on Au(111) using low-temperature scanning tunneling microscopy (STM) under ultra-high vacuum conditions combined with density functional theory (DFT) calculations. In…
The mechanism of adsorption of the 1,4,5,8-naphthalene-tetracarboxylic-dianhydride (NTCDA) molecule on the Ag(110) surface is elucidated on the basis of extensive density functional theory calculations. This molecule, together with its…
The Cassini-Huygens mission detected large negative ions in Titan's ionosphere at pressures as low as $10^{-6}$ torr. These ions ultimately polymerize to form Titan's complex organic haze particles, which are observed throughout the…
We achieve fine tuning of graphene effective doping by applying ultrahigh pressures (> 10 GPa) using Atomic Force Microscopy (AFM) diamond tips. Specific areas in graphene flakes are irreversibly flattened against a SiO2 substrate. Our work…
Annealing of crystalline multilayers composed of two miscible elements usually causes interfacial mixing of the constituent atoms, possibly leading to the formation of binary alloys at the interfaces. Magnetron sputtered c-Ni/a-Zr…
The study of the mechanical properties of nanostructured systems has gained importance in theoretical and experimental research in recent years. Carbon nanotubes (CNTs) are one of the strongest nanomaterials found in nature, with Young's…
We investigate the molecular acceptors 3,4,9,10-perylene-tetracarboxylic acid dianhydride (PTCDA), 2,3,5,6-tetra uoro-7,7,8,8-tetracyanoquinodimethane (F4TCNQ), and 4,5,9,10-pyrenetetraone (PYTON) on Ag(111) using densityfunctional theory.…
A quasi-2D semiconductor carbon allotrope called tetrahexcarbon, also named tetragraphene, was recently proposed featuring an unusual structure combining squared and hexagonal rings. Mechanical and electronic properties of tetragraphene…
This work presents a systematic review of the feature-rich essential properties in graphene-related systems using the first-principles method. The geometric and electronic properties are greatly diversified by the number of layers, the…