Graphene can be referred to as an infinite polycyclic aromatic hydrocarbon (PAH) consisting of an infinite number of benzene rings fused together. However, at the nanoscale, nanographeneâs properties lie in between those of bulk graphene and large PAH...
The question of how to describe the crossing of molecular electronic states is one of the most challenging issues in contemporary chemical dynamics. In recent years, the fundamental concept of conical intersections (CIs) of electronic potential energy...
Electron dynamics at molecularâbulk interfaces play a central role in a number of different fields, including molecular electronics and sensitized semiconductor solar cells. Describing electron behavior in these systems is difficult because it requires a...
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The discovery of a new chemical reaction often leads to new applications and new chemical principles. Low-valent ruthenium and iridium hydride complexes are highly useful redox Lewis acid and base catalysts. Nitriles are activated by these catalysts and...
Efficient fluoroalkylations have been proven to be a highly useful strategy for the synthesis of bioactive fluorine-containing compounds and other materials. The design and use of a single category of reagents for multiple synthetic goals are much more...
Low-temperature ultrahigh-vacuum scanning tunneling microscopy was employed to analyze the electronic behavior of Au 55 clusters stabilized by [P(C 6 H 5 ) 3 ] 12 Cl 6 ligands. At 7 K, the actual arrangement of the C 6 H 5 rings of the ligand molecules...
We present a mechanism of high-temperature sublimation of carbon nanotubes that does not destroy their ordered makeup even upon significant loss of mass. The atoms depart to the gas phase from the pentagonâheptagon dislocation cores, while the bond...
We performed molecular dynamics simulations of the hydration of Na + and K + in infinitely long single-walled armchair carbon nanotubes (CNTs) at 298 K. Simulation results indicate that the preferential orientation of water molecules in coordination shells...
We study collective vibrational breathing modes in the Raman spectrum of a multiwalled carbon nanotube. In correlation with high-resolution transmission electron microscopy, we find that these modes have energies differing by more than 23% from the radial...
Novel carbon nanotubeâmetal cluster structures are proposed as prototype systems for molecular recognition at the nanoscale. Ab initio calculations show that already the bare nanotube cluster system displays some specificity because the adsorption of...
Metal-atom migration outside from a defective fullerene cage of a metallofullerene Gd@C 82 (Ca@C 82 ), where the Gd 3+ (Ca 2+ ) ion is incorporated inside the C 2 v âC 82 cage, is discussed in detail at the B3LYP DFT level of theory. The metal-atom...
The local electronic structure due to the adsorption of Co on Cu(111) is studied using an embedded cluster model, in which the crystal background is taken into account via an effective density functional theory (DFT)-based potential. This approach goes beyond...
We show by molecular dynamics and first principle calculations that a water chain confined in carbon nanotubes can self-adjust into regular oscillation with remarkably lower entropy from random thermal motion with higher entropy at room temperature. The...
We establish and validate a measurement method based on wrinklingâcracking phenomena that allows unambiguous measurements of three fundamental mechanical properties in nanoscale thin film geometries, including elastic modulus, strength, and fracture strain....
Confinement can induce unusual behavior in the properties of matter. Using molecular dynamics simulations, we show here that water confined to carbon nanotubes of a critical size under ambient conditions (1 bar, 300 K) can undergo a transition into a state...