Related papers: Direct observation of structural phase transformat…
Phosphorus diffusion on a Si(100) surface was studied using scanning tunneling microscopy (STM) at temperatures of 77 and 300 K. The phosphorus source utilized was the PBr$_3$ molecule, which fully dissociates on the surface at 77 K. We…
First-order phase transitions are characterized by a discontinuous first derivative of the Gibbs free energy, so that volumes and entropies are discontinuous. Such transitions are common in the crystalline state, but extremely rare in…
Numerical studies of lattice-gas models are well suited to describe multi-adsorbate systems. One example is the underpotential deposition of Cu on Au(111) in the presence of sulfuric acid. Preliminary results from dynamic Monte Carlo…
A coupling-limited approach for the Ullmann reaction-like on-surface synthesis of a two-dimensional covalent organic network starting from a halogenated metallo-porphyrin is demonstrated. Copper-octabromo-tetraphenylporphyrin molecules can…
While much is known about isoelectronic materials related to carbon nanostructures, such as boron nitride layers and nanotubes, rather less is known about equivalent silicon based materials. Following the recent discovery of phosphorene, we…
As a way to further improve the electronic properties of group V layered semiconductors, we propose to form in-layer 2D heterostructures of black phosphorus and grey arsenic. We use \textit{ab initio} density functional theory to optimize…
The growth and ordering of molecules on surfaces is an intriguing research topic as insights gained here can be of significant relevance for organic electronic devices. While often simple, rigid molecules are employed as model systems, we…
First-principles calculations predicted monolayer blue phosphorus to be an alternative two-dimensional allotrope of phosphorus, like the recently discovered monolayer black phosphorus. Due to its unique crystalline and electronic structure,…
Non-metal nitrides are an exciting field of chemistry, featuring a significant number of compounds that can possess outstanding material properties. This characteristic relies on maximizing the number of strong covalent bonds, with…
We propose previously unknown allotropes of phosphorus carbide (PC) in the stable shape of an atomically thin layer. Different stable geometries, which result from the competition between sp2 bonding found in graphitic C and sp3 bonding…
An outstanding challenge of theoretical electronic structure is the description of van der Waals (vdW) interactions in molecules and solids. Renewed interest in resolving this is in part motivated by the technological promise of layered…
Lattice {\em Kirigami}, ultra-light metamaterials, poly-disperse aggregates, ceramic nano-lattices, and two-dimensional (2-D) atomic materials share an inherent structural discreteness, and their material properties evolve with their shape.…
Bismuth oxide (Bi$_2$O$_3$) is a polymorphic material of considerable technological interest, with applications spanning from heterogeneous catalysis to next-generation nanoelectronics. Despite its relevance, systematic investigations of…
Bulk black phosphorus (BP) consists of puckered layers of phosphorus atoms. Few-layer BP, obtained from bulk BP by exfoliation, is an emerging candidate as a channel material in post-silicon electronics. A deep understanding of its physical…
We study the underpotential deposition of Cu on single-crystal Au(111) electrodes in sulfate-containing electrolytes by a combination of computational statistical-mechanics based lattice-gas modeling and experiments. The experimental…
Since the first realization of borophene on Ag(111), two-dimensional (2D) boron nanomaterials have attracted significant interest due to their polymorphic diversity and potential for hosting solid-state quantum phenomena. Here, we use…
The growth of graphene during Cu-catalyzed chemical vapor deposition was studied using 12CH4 and 13CH4 precursor gasses. We suggest that the growth begins by the formation of a multilayer cluster. This seed increases its size but the growth…
Two dimensional materials are an emerging class of materials which is transforming the present day research activity on a phenomenal scale. Hexagonal boron nitride is a wide band gap 2D material which is an excellent substrate for graphene…
One hundred years after its first successful synthesis in the bulk form in 1914, black phosphorus (black P) was recently rediscovered from the perspective of a two-dimensional (2D) layered material, attracting tremendous interest from…
This paper presents a DFT study for phosphine adsorption on a Si(001)-2$\times$1 surface covered by a chlorine monolayer, including adsorption on local defects, i.e. mono- and bivacancies in the adsorbate layer (Cl, Cl$_2$), and combined…