Oxalic acid and dimethylamine are the most common organic base in atmosphere, recognized as significant precursor species atmospheric new particle formation.

The temperature effects could contribute to the variation of relative populations isomers, thus dependence thermodynamic properties is an important parameter understand roles specific nucleation mechanisms at various atmospheric temperatures.

We have investigated structural characteristics and thermodynamics of the hydration a sulfuric acid–oxalic acid complex using density functional theory to gain insight into ternary nucleation its atmospheric implication.

Exploration of the low-lying structures atomic or molecular clusters remains a fundamental problem in nanocluster science. Basin hopping is typically employed conjunction with random motion, which perturbation local minimum structure. We have combined two different sampling technologies, "random sampling" and "compressed sampling", to explore potential energy surface clusters. used method study water, nitrate/water, oxalate/water cluster systems at MP2/aug-cc-pVDZ level theory. An isomer...

The equilibrium geometric structures, relative stabilities, and electronic properties of Au(n)C(-) Au(n+1)(-) (n = 1-10) clusters are systematically investigated using density functional theory with hyper-generalized gradient approximation. optimized geometries show that one Au atom capped on Au(n-1)C(-) is a dominant growth pattern for clusters. In contrast to clusters, most stable in quasi-planar or three-dimensional structure because C doping induces the local non-planarity while rest...

Cl(-)(H2O)n (n = 1-4) clusters were investigated using a basin-hopping (BH) algorithm coupled with density functional theory (DFT). Structures, energetics, thermodynamics, vertical detachment energies, and vibrational frequencies obtained from high-level ab initio calculations. Through comparisons previous theoretical experimental data, it was demonstrated that the combination of BH method DFT could accurately predict global local minima 1-4). Additionally, to optimize larger > 4) clusters,...

Cl−(H2O)n (n = 5–6) clusters were investigated using a basin hopping (BH) method coupled with density functional theory (DFT). Structures, energetics, thermodynamics, and vibrational frequencies obtained high level ab initio calculations. DF-LMP2 (second-order Møller–Plesset perturbation local fitting approximations) an appropriate basis set employed for final optimization frequency calculation, which has been benchmarked in recent study. The global minimum of Cl−(H2O)5 was verified the new...

Amino acids are recognized as important components of atmospheric aerosols, which impact on the Earth's climate directly and indirectly. However, much remains unknown about initial events nucleation. In this work, interaction alanine [NH2CH(CH3)COOH or Ala], one most abundant amino in atmosphere, with sulfuric acid (SA) water (W) has been investigated at M06-2X/6-311++G(3df, 3pd) level theory. We have studied thermodynamics hydrated (Ala)(SA) core system up to four molecules. found that Ala,...

Oxalic acid, which is one of the most common dicarboxylic acids, expected to be an important component atmospheric aerosols. However, contribution oxalic acid generation new particles still poorly understood. In this study, structural characteristics and thermodynamics (C2H2O4)(CH3NH2) n (n = 1-4) were investigated at PW91PW91/6-311++G(3df,3pd) level theory. We found that clusters formed by methylamine are relatively stable, more atoms participating in formation a ring-like structure, stable...

Although ammonium ion-water clusters are abundant in the biosphere, some information regarding these clusters, such as their growth route, influence of temperature and humidity, concentrations various hydrated is lacking. In this study, theoretical calculations performed on clusters. These focused determining following characteristics: (1) pattern cluster growth; (2) percentages same size at different temperatures humidities; (3) distributions isomers for temperatures; (4) relative strengths...

GaAs1-xBix alloys were grown on GaAs by molecular beam epitaxy (MBE). The lattice constants perpendicular and parallel to the surface of epilayers estimated high-resolution X-ray diffraction (XRD) analysis. GaBi molar fraction was Rutherford backscattering spectroscopy (RBS). with fractions less than 5% almost coherently substrate compressive strain. mismatch between (x=5%) be approximately 0.5%.

The geometries of phosphorus-doped gold clusters, AunP− (n = 1–8), have been investigated using different density functionals and basis sets. B3LYP PBE with 4 sets (aug-cc-pVDZ, 6-311++G**, CRENBL ECP LANL2DZ ECP) are chosen for geometry optimisation. Many low-lying structures obtained anionic clusters. For 1–7) each level gives the same global minimum structure. It is found that evolutionary path clusters differs from pure Phosphorus atoms induce changes in structure small cluster sizes....

We report a joint experimental and theoretical study on the structures of series gold clusters doped with sulfur atom, AuxS− (x = 2−5). Well-resolved photoelectron spectra are obtained compared results calculated using several density functional methods to elucidate bonding Au2S− is found have an asymmetric linear global minimum structure C∞v symmetry, while most stable neutral Au2S bent C2v reminiscent H2S. Au3S− Au–S–Au–Au connectivity. Two isomers observed experimentally co-exist for...

A theoretical study was performed of the reactions stabilized Criegee intermediates (sCIs) β-pinene with H2O and its dimer. Due to large size biogenic sCIs, transition states hydration were explored Monte Carlo Transition State Search Program (MCTSSP), which integrated sampling technique a state optimization method. The computations M06-2X/6-311+G(2d,p) B3LYP/6-311+G(2d,p) levels theory. relative energies showed that results M06-2X functional are in good agreement DF-MP2 CCSD(T) methods....

A previous study of the binary system (H₂C₂O₄)(NH₃)_n (<italic>n</italic> = 1–6) suggested that an oxalic acid–ammonia complex may participate in atmospheric aerosol formations.

Methanesulfonate (MSA-), found in substantial concentrations the atmosphere, is expected to enhance aerosol nucleation and growth of nanoparticles, but details methanesulfonate clusters are poorly understood. In this study, MSA- was chosen along with ammonia (NH3) or three common amines water (H2O) discuss roles ternary homogeneous ion-induced formation. We studied structural characteristics thermodynamics using density functional theory at PW91PW91/6-311++G(3df,3pd) level. The analysis...

Amines have been recognized as important precursor species in the formation of new atmospheric particles.

Gold sulfur clusters have received much attention because of the dramatic effect that gold–sulfide interaction produces in thiol-passivated gold nanoparticles.

Methylamine is the simplest aliphatic amine found in human urine, blood, and tissues. It thought to play a significant part central nervous system disturbances observed during renal hepatic disease. In this work we have investigated methylamine hydration clusters using basin hopping (BH) algorithm with density functional theory (DFT). The results presented herein yield detailed understanding of structure stability for consisting one molecule up seven waters: most stable geometries arise from...

Atmospheric aerosols have a tremendous influence on visibility, climate, and human health. New particle formation (NPF) is crucial source of atmospheric aerosols. At present, certain field observations experiments discovered the presence 3-hydroxy-4,4-dimethylglutaric acid (HDMGA), which may participate in NPF events. However, nucleation mechanism HDMGA has not been clearly understood. In addition, dimethylamine (DMA) an important precursor nucleation. The involving DMA studied. this study,...

Abstract Identification of different isomer structures atomic and molecular clusters has long been a challenging task in the field cluster science. Here we present three-dimensional (3D) assignment method, combining energy (1D) simulated (2D) spectra to assure global minimum structure. This method is more accurate convenient than traditional methods, which only consider total first vertical detachment energies (VDEs) anion clusters. There are two prerequisites when 3D ultilized. First,...

In this letter, we investigated the spin polarized photocurrents excited by mid-infrared radiation and near-infrared radiation, respectively, in InAs/GaSb type II superlattices with different kinds of interfaces. By periodically varying polarization state analyzed Rashba-type Dresselhaus-type photocurrents, which present features depending on interface types excitation conditions. Under excitation, ratio superlattice InSb-like is obviously larger than that GaAs-like interface, alternate...