Related papers: Room temperature propylene dehydrogenation and lin…
Linear chains of about 10-13 carbon atoms were predicted to be the most favorable phase on different metal surfaces prior to graphene nucleation. However, unlike the graphene that widely studied both theoretically and experimentally, carbon…
We investigate the temperature-dependent deposition of nickelocene (NiCp$_2$) molecules on a single crystal Au(111) substrate, revealing distinct adsorption behaviors and structural formations. At low temperatures (4.2 K), individual…
In contrast to carbon, which forms long polymeric chains, all-nitrogen chains are very unstable. Here we found that nitrogen and hydrogen directly react at room temperature and pressures of about 35 GPa forming a mixture of nitrogen…
The formation of a Pd atomic chain in a hydrogen atmosphere was investigated by measurements of conductance and vibrational spectroscopy of a single molecular junction, and the theoretical calculation. While atomic chains were not formed…
Aliphatic hydrocarbons, such as normal alkanes, constitute a naturally abundant source of carbon atoms. Of special interest is the formation of cyclic and aromatic products from aliphatic reactants. Combining scanning tunneling microscopy…
Using scanning tunneling microscopy, we show that Si deposition on Pt(111) at 300K leads to a network of one-dimensional Si chains. On the bare Pt(111) surface, the chains, embedded into the Pt surface, are orientated along the…
The molecular structure of the wetting layer of ice on Pt(111) is resolved using scanning tunneling microscopy (STM). Two structures observed previously by diffraction techniques are imaged for coverages at or close to completion of the…
This report documents microstructural features of CH3(CH2-O-CH2)mCH3 dissolved in water and n-hexane for m = 11, 21, and 31. Probability densities for end-to-end distance, and the associated potential-of-mean-force (pmf), are more revealing…
The hydrogenation of polycyclic aromatic hydrocarbons (PAHs) is crucial to understanding molecular hydrogenation formation in the interstellar medium. This process also helps to elucidate the weakening of the aromatic bonds in PAHs, which…
A coarse-grained molecular dynamics model of linear polyethylene-like polymer chain system was built to investigate the responds of structure and mechanical properties during uniaxial deformation. The influence of chain length, temperature,…
Recently, we have predicted [Phys. Rev. Lett. 97, 226102 (2006)] that a single ethylene molecule can form stable complexes with light transition metals (TM) such as Ti and the resulting TMn-ethylene complex can absorb up to ~12 and 14 wt %…
The interactions between water and hydroxyl species on Pt(111) surfaces have been intensely investigated due to their importance to fuel cell electrocatalysis. Here we present a room temperature molecular dynamics study of their structure…
Combining elastic incoherent neutron scattering experiments at different resolutions with molecular dynamics simulations, we report the observation of a protein-like dynamical transition in linear chains of Poly(N-isopropylacrylamide). We…
Possibility for the formation of stable Al atomic wire on the Si(211) surface is investigated using density functional theory based total energy calculations. The stable adsorption sites and the surface structures at various sub-monolayer…
Folding of protein-like heteropolymers into unique 3D structures is investigated using Monte Carlo simulations on a cubic lattice. We found that folding time of chains of length $N$ scales as $N^\lambda$ at temperature of fastest folding.…
The thermal decomposition of n-dodecane, a component of some jet fuels, has been studied in a jet-stirred reactor at temperatures from 793 to 1093 K, for residence times between 1 and 5 s and at atmospheric pressure. Thermal decomposition…
We have carried out a series of helium atom scattering measurements in order to characterise the adsorption properties of hydrogen on antimony(111). Molecular hydrogen does not adsorb at temperatures above 110 K in contrast to…
Small organic molecules are thought to provide building blocks for the formation of complex interstellar polycyclic aromatic hydrocarbons (PAHs). However, the underlying chemical mechanisms remain unclear, particularly concerning the role…
Static and dynamic changes induced by adsorption of atomic hydrogen on the NiAl(110) lattice at 130 K have been examined as a function of adsorbate coverage. Adsorbed hydrogen exists in three distinct phases. At low coverages the hydrogen…
A new extended solid nitrogen, referred to post-layered-polymeric nitrogen (PLP-N), was observed by further heating the layered-polymeric nitrogen (LP-N) to above 2300 K at 161 GPa. The new phase is found to be very transparent and exhibits…