Related papers: Spatially-resolved electronic and vibronic propert…
Diamond provides superior optical and mechanical material properties, making it a prime candidate for the realization of integrated optomechanical circuits. Because diamond sub- strates have matured in size, efficient nanostructuring…
We present the electrical transport characteristics of a batch of nano-crystalline diamond films of varying nitrogen concentrations and explain the conduction mechanism by the disordered quasi-superlattice model applied to semiconductor…
Topological phases based on tight-binding models have been extensively studied in recent decades. By mimicking the linear combination of atomic orbitals in tight-binding models based on the evanescent couplings between resonators in…
The electronic properties of chemically functionalized nanodiamonds are studied using density functional theory calculations. HOMO-LUMO gap and relative stabilities are calculated for different surface functionalization schemes and diamond…
We study the effect of quantum vibronic coupling on the electronic properties of carbon allotropes, including molecules and solids, by combining path integral first principles molecular dynamics (FPMD) with a colored noise thermostat. In…
Cylindrical multishell structure is one of the prevalent atomic arrangements in nanowires. Being multishell, the well-defined atomic periodicity is hardly realized in it because the periodic units of individual shells therein generally do…
Topological semimetals have emerged as an important class of quantum materials with novel electronic responses and unconventional transport phenomena. Among them, nodal-line semimetals are distinguished by band crossings that extend along…
Structural and mechanical properties of amorphous and nanocomposite carbon are investigated using tight-binding molecular dynamics and Monte Carlo simulations. In the case of amorphous carbon, we show that the variation of sp^3 fraction as…
This study investigates the molecular-level self-assembly behavior of seven functionalized diamondoids, examining how diverse substituents influence structural organization, thermal stability, and aggregate morphology. Using a combination…
We report on the effect of sp3 hybridized carbon atoms in acene derivatives adsorbed on metal surfaces, namely decoupling the molecules from the supporting substrates. In particular, we have used a Ag(100) substrate and hydrogenated…
Cavity-optomechanical systems realized in single-crystal diamond are poised to benefit from its extraordinary material properties, including low mechanical dissipation and a wide optical transparency window. Diamond is also rich in…
The outstanding properties of transition metal dichalcogenide (TMD) monolayers and their van der Waals (vdW) heterostructures, arising from their structure and the modified electron-hole Coulomb interaction in two-dimension, make them…
Gold nanoparticle assemblies show a strong plasmonic response due to the combined effects of the individual nanoparticles' plasmon modes. Increasing the number of nanoparticles in structured assemblies leads to significant shifts in the…
The nitrogen-vacancy center in diamond is a promising candidate for realizing the spin qubits concept in quantum information. Even though this defect is known for a long time, its electronic structure and other properties have not yet been…
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…
Harnessing the optical properties of noble metals down to the nanometer-scale is a key step towards fast and low-dissipative information processing. At the 10-nm length scale, metal crystallinity and patterning as well as probing of surface…
Single-layer transition metal dichalcogenides (TMDCs) can adopt two distinct structures corresponding to different coordination of the metal atoms. TMDCs adopting the T-type structure exhibit a rich and diverse set of phenomena, including…
The structural and elastic properties of diamond nanocomposites and ultrananocrystalline diamond films (UNCD) are investigated using both empirical potentials and tight binding schemes. We find that both materials are extremely hard, but…
We report the results from a computational study of the self-assembly of amphiphilic di-tethered nanospheres using molecular simulation. As a function of the interaction strength and directionality of the tether-tether interactions, we…
Unique electronic properties of self-organized Au atom chains on Ge(001) in novel c(8x2) long-range order are revealed by scanning tunneling microscopy. Along the nanowires an exceptionally narrow conduction path exists which is virtually…