Differential density matrix overlap: an index for assessment of electron correlation in atoms and molecules

Summary A new index, called the differential density matrix overlap (DDMO), is proposed for assessment of the electron correlation effects in atoms and molecules. DDMO can be easily calculated as the negative value of the correlation energy derivative with respect to the relative position of the occupied and virtual orbitals. DDMO is transparent to physical interpretation. It can serve as a tool for analyzing the accuracy of approximate electron correlation methods and the validity of the Hartree-Fock wavefunction as the zeroth-order approximation. The properties of DDMO are discussed using test calculations on 11 atoms and molecules as an example.     

Roughness reduction in submicron waveguides by low-molecular weight development

Roughness reduction of a submicron waveguide profile in chemically amplified negative resist is here performed by proper selection of an alkali-based developer, taking into account that its smaller molecules lead to smoother resist surface by altering the developing mechanism of aggregate extraction performed with standard quaternary ammonium hydroxide. Roughness is then analyzed by means of classical Atomic Force Microscope inspection; furthermore, a non-invasive line edge roughness analysis approach based on top-down scanning electron microscope acquisition gives comparable results, in terms of standard deviation and molecular aggregate periodicity.     

Making equation of state models predictive: Part 2: An improved PCP-SAFT equation of state

We use the PCP-SAFT equation of state, which is of the Van der Waals type and has a sound physical basis, to predict mixture properties, such as vapor–liquid and liquid–liquid equilibria, as well as excess enthalpies. We use molecular properties, such as dipole moment, quadrupole moment, polarizability and dispersion interaction coefficients, that have been determined quantum mechanically in Part I of this publication and adjust the remaining three pure compound parameters to pure compound data. We finally present a new combination rule for the dispersion energy parameter ? that is based on the quantum mechanically determined data. The predictions based on quantum mechanically determined pure compound properties along with the new combination rule show an improved performance compared to the original PCP-SAFT combination rule.     

Structure and mechanical properties of Al/AlN multilayer with different AlN layer thickness

Nanometer scale Al/AlN multilayers have been prepared by dc magnetron sputtering technique with a columnar target. A set of Al/AlN multilayers with the Al layer thickness of 2.9 nm and the AlN layer thickness variation from 1.13 to 6.81 nm were determined. Low angle X-ray diffraction (LAXRD) was used to analyze the layered structure of multilayers. The phase structure of the coatings was investigated with grazing angle XRD (GAXRD). Mechanical properties of these multilayers were thoroughly studied using a nanoindentation and ball-on-disk micro-tribometer. It was found that the multilayer hardness and reduced modulus showed no strong dependence on the AlN layer thickness. Al2.9 nm/AlN1.13 nm multilayer had more excellent tribological properties than single layers and other proportion multilayers with a lowest friction coefficient of 0.15. And the tribological properties of all the multilayers are superior to the AlN single layer.     

自由基CH(X2Π,a4Σ-)的光谱数据从头算研究

用分子轨道从头算方法,对CH自由基的基态(X2Π)和低激发态(a4Σ-)的光谱数据进行了计算.计算结果表明,在基态CH(X2Π)时,在QCISD(T)/6-311G (3df,3pd)水平上,计算所得的键长R=0.1120981nm,偶极矩μ＝1.5891 Debye,ν＝2845.43cm-1均与实验值相吻合,在B3PW91/6-311G (3df,3pd)理论水平上,计算的基态能量为-38.496143 Hartree,误差仅为0.22%;对低激发态CH(a4Σ-),使用含时的密度泛函方法(TDDFT)和大基组6-311 G(3df,3pd)计算所得的R=0.1094nm,垂直跃迁能量为0.926eV,均与实验结果有较好的吻合.     

Surface reconstructions of InGaAs alloys

The surface reconstructions of In_xGa_1−xAs alloys grown by molecular beam epitaxy on the (0 0 1) surfaces of GaAs and InAs have been studied by reflection high-energy electron diffraction and scanning tunnelling microscopy. A surface phase diagram is presented for the nominally strain-free alloy as a function of substrate temperature and alloy composition, and structural models for the commonly observed 3× reconstructions are discussed. Two new, electronically stable structural models are described that account for the transition of the In_xGa_1−xAs surface alloy from a c(4 × 4) to an asymmetric 3× reconstruction and that are fully consistent with all current experimental evidence.     

A one-pot synthesis of 1,2,4,5-tetraarylimidazoles using molecular iodine as an efficient catalyst

Molecular iodine is a cheap, nontoxic catalyst, which acts as an efficient catalyst for the synthesis of 1,2,4,5-tetraarylimidazoles using benzoin, an aromatic aldehyde and an amine in the presence of ammonium acetate. The advantage of this method is the direct use of benzoin, which is transformed into benzil in situ and condenses further to generate the imidazole in a one-pot sequence.     

聚异丁烯高活性端基含量及相对分子质量测定方法的研究

综合使用核磁，VPO和近红外光谱分析技术对聚异丁烯活性端基含量以及相对分子质量的测定进行了详细研究，分别建立核测定聚异丁烯活性端基含量以及其他烯键含量和近红外光谱快速测量聚异聚丁烯活性端基含量。其他烯键含量和相对分子质量的分析方法。成对t检验结果表明，近红外光谱分析方法测定结果与核磁和VPO方法测定结果之间无显著性差异。     

Ab initio modelling of crosslinking in polymers. A case of chains with furan rings

A quantum chemical model (Abinitio HF-MO and DFT-B3LYP) of polyfurfuryl alcohol crosslinking is shown. Two pathways were considered: (a) a Diels–Alder (D–A) reaction between a dihydrofuran moiety and a furan ring; (b) the addition reaction of electrophilic specimens on conjugated double bonds. The ability for the formation of D–A adducts (dienes and dienophiles) was investigated by the frontier molecular orbital (FMO) theory. Energy gaps between the FMO's of diene and dienophile structures suggest that the occurrence of the D–A reaction is possible. The results suggest that the carbons of the exo double bonds attached to dihydrofuran rings are the sites most likely to be attacked by electrophilic species, while the C₃ and C₄ atoms display the opposite tendency due to their low HOMO electron densities. Results of a thermochemical approach to these reactions at the MP2 level was in agreement with reactivity modelled by MO predictions.     

Epitaxy: the motion picture

The engineering of many modern electronic devices demands control over a crystal down to the thickness of a single layer of atoms—and future demands will be even more challenging. Such control is achieved by the method of crystal growth known as epitaxy, and that makes this method the subject of intense study. More than that, recent advances are revolutionizing our knowledge of how surfaces grow. In fact, growing surfaces show a beautifully rich variety of phenomena, many of which are only now beginning to be uncovered. In the past few years many surface imaging techniques have been used to give us a close look at how crystals grow—while they are growing. The purpose of this article will be to illustrate some of the ways real surfaces grow and change as revealed by some of the latest in situ microscopic imaging technologies.

It is often said that crystal growth is more of an art than a science. Here we will show that it is emphatically both.