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We systematically investigate the relationships between structural and electronic effects of finite size zigzag or armchair carbon nanotubes of various diameters and lengths, starting from a molecular template of varying shape and diameter,…
A correlation is observed between the diameter (d) distribution of single walled carbon nanotubes and the percentages of metallic and semiconducting tubes in materials synthesized at low temperature (600 C) by plasma-assisted chemical vapor…
A recent breakthrough has been achieved by synthesizing monolayer amorphous carbon (MAC), which introduces a material with unique optoelectronic properties. Here, we used ab initio (DFT) molecular dynamics simulations to study silicon and…
Designing molecular organic semiconductors with distinct frontier orbitals is key for the development of devices with desirable properties. Generating defined organic nanostructures with atomic precision can be accomplished by on-surface…
Monolayer structures made up of purely one kind of atoms are fascinating. Many kinds of honeycomb systems including carbon, silicon, germanium, tin, phosphorus and arsenic have been shown to be stable. However, so far the structures are…
Mixed dimensional hybrid structures have recently gained increasing attention as promising building blocks for novel electronic and optoelectronic devices. In this context, hybridization of semiconductor nanowires with two-dimensional…
MoS2 atomic layers have recently attracted much interest because of their two-dimensional structure as well as tunable optical, electrical, and mechanical properties for next generation electronic and electro-optical devices. Here we have…
A general linear stability analysis of simple metal nanowires is presented using a continuum approach which correctly accounts for material-specific surface properties and electronic quantum-size effects. The competition between surface…
Graphene-based materials have been suggested for applications ranging from nanoelectronics to nanobiotechnology. However, the realization of graphene-based technologies will require large quantities of free-standing two-dimensional (2D)…
Free-standing monolayer amorphous carbon (MAC) is a pure carbon structure composed of randomly distributed atom rings with different sizes, which was recently synthesized. In this work, we carried out ab initio and tight-binding…
Theory is presented for the phase stability of mixtures containing nanospheres and non-adsorbing reversible supramolecular polymers. This was made possible by incorporating the depletion thickness and osmotic pressure of reversible…
Molecular level components, like carbon multiwalled nanotubes (MWNT), show great potential for future nanoelectronics. At low frequencies, only the outermost carbon layer determines the transport properties of the MWNT. Due to the…
In order to understand the first stages of the nucleation of carbon nanotubes in catalytic processes, we present a tight-binding Monte Carlo study of the stability and cohesive mechanisms of different carbon structures deposited on nickel…
Transition metal dichalcogenides are 2D structures with remarkable electronic, chemical, optical and mechanical properties. Monolayer and crystal properties of these structures have been extensively investigated, but a detailed…
To investigate cylindrical ultrathin copper nanowires, we performed atomistic simulations using the steepest descent method. The stable structures of the cylindrical ultrathin copper nanowires were multi-shell packs composed of coaxial…
Density functional theory calculations have been used to identify stable layered Li-$M$-B crystal structure phases derived from a recently proposed binary metal-sandwich (MS) lithium monoboride superconductor. We show that the MS lithium…
Molybdenum disulfide is considered as one of the most promising two-dimensional semiconductors for electronic and optoelectronic device applications. So far, the charge transport in monolayer molybdenum disulfide is dominated by extrinsic…
Semiconducting transition metal dichalcogenides (TMDs) have gained significant attention as a gain medium for nanolasers, owing to their unique ability to be easily placed and stacked on virtually any substrate. However, the atomically thin…
Strain engineering is a vital way to manipulate the electronic properties of two-dimensional (2D) materials. As a typical representative of transition metal mono-chalcogenides (TMMs), a honeycomb CuSe monolayer features with one-dimensional…
Over the past few decades, superhydrophobic materials have attaracted a lot of interests, due to their numerous practical applications. Among various superhydrophobic materials, carbon nanotube arrays have gained enormous attentions simply…