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We use density functional theory (DFT) calculations to investigate structural models consisting of anatase TiO2(101) slabs covered by reduced overlayers formed by (101) crystallographic shear planes (CSPs). Ab initio thermodynamics supports…
The morphology and electronic structure of pentacene (Pn) deposited on Cu(111) was studied using scanning tunneling microscopy (STM) and spectroscopy (STS). Deposition of a multilayer followed by annealing to reduce coverage to a monolayer…
CsPbI3 has been recognized as a promising candidate for optoelectronic device applications. To further improve the efficiency of the devices, it is imperative to better understand the surface properties of CsPbI3, which affect charge…
We have performed microscopic calculations of the Rayleigh scattering cross section for arbitrary metallic single-walled carbon nanotubes. The focus of our investigations lies on excitonic effects and their influence on the characteristic…
The Stone-Wales defect is a well-known and significant defective structure in carbon materials, impacting their mechanical, chemical, and electronic properties. Recently, a novel metal-carbon nanomaterial named Volleyballene has been…
Theoretical predictions have lead to the experimental synthesis of new low dimensional layered structures. Herein we show for the very first time that compounds of carbon monosulfide exhibit a great variety of layered nanostructures, such…
We report results of theoretical studies on the elastic properties of single-wall nanotubes of the following compositions: C, BN, ${BC}_3$, ${BC}_2{N}$ and ${C}_3{N}_4$. These studies have been carried out using a total energy,…
The structures and symmetries of single-walled carbon nanotubes (SWNTs) are introduced in detail. The physical properties of SWNTs induced by their symmetries can be described by tensors in mathematical point of view. It is found that there…
We developed a new class of mono- or few-layered two-dimensional polymers based on dinuclear (arene)ruthenium nodes, obtained by combining the imine condensation with an interfacial chemistry process, and use a modified Langmuir-Schaefer…
The recent advent of two-dimensional monolayer materials with tunable optoelectronic properties and high carrier mobility offers renewed opportunities for efficient, ultra-thin excitonic solar cells alternative to those based on conjugated…
Recently (PRL 96, 106804 (2006)) it was suggested that cobaltocene(CC) molecules encapsulated into (7,7) carbon nanotubes (CNT@(7,7)) could be the basis for new spintronic devices. We show here based on impact molecular dynamics and DFT…
Recently, layered kagome metals AV$_3$Sb$_5$ (A = K, Rb, and Cs) have emerged as a fertile platform for exploring frustrated geometry, correlations, and topology. Here, using first-principles and mean-field calculations, we demonstrate that…
In this work we investigated the encapsulation of C$_20$ and C$_30$ fullerenes into semiconducting carbon nanotubes to study the possibility of bandgap engineering in such systems. Classical molecular dynamics simulations coupled to…
Employing density functional theory based calculations, we investigate structural, vibrational and strain-dependent electronic properties of an ultra-thin CdTe crystal structure that can be de- rived from its bulk counterpart. It is found…
Using different experimental techniques combined with density functional based theoretical methods we have explored the formation of interface-stabilized manganese oxide structures grown on Pd(100) at (sub)monolayer coverage. Amongst the…
We use electrostatic force microscopy and scanned gate microscopy to probe the conducting properties of carbon nanotubes at room temperature. Multi-walled carbon nanotubes are shown to be diffusive conductors, while metallic single-walled…
Suspended single-walled carbon nanotube devices comprised of high quality electrical contacts and two electrostatic gates per device are obtained. Compared to nanotubes pinned on substrates, the suspended devices exhibit little hysteresis…
The configurations, stability and electronic structures of a new class of boron sheet and related boron nanotubes are predicted within the framework of density functional theory. This boron sheet is sparser than those of recent proposals.…
Self-assembled hierarchical solid surfaces are very interesting for wetting phenomena, as observed in a variety of natural and artificial surfaces. Here, we report single-walled (SWCNT) and multi-walled carbon nanotube (MWCNT) thin films…
Indium antimonide (InSb) nanowires are used as building blocks for quantum devices because of their unique properties, i.e., strong spin-orbit interaction and large Land\'e g-factor. Integrating InSb nanowires with other materials could…