Enhancement of the frequency conversion film imaging effect based on a cascade material fusion method.

Frequency conversion imaging technology can provide an effective way for infrared detection against the limitations of conventional infrared detectors, such as expense and cooling requirements, but the converted luminescence intensity of frequency conversion materials limits the application of this technology. In this paper, a cascade material (CM) fusion method is proposed to improve the conversion luminous intensity and thus enhance the frequency conversion imaging effect at 1550 nm near infrared (NIR) excitation. First, we derived from the energy level transition mechanism of CM that the CM fusion method can achieve three excitations of substrate materials (SMs).

Phase transition-induced changes in the Raman properties of DMSO/benzene binary systems.

The Raman spectra of dimethylsulfoxide (DMSO)/benzene binary mixtures were studied by decreasing the temperature from 333 K to 263 K with the aim to reveal the molecular interaction properties during phase transition. The intensity of the Raman band for benzene at 992 cm-1 showed an increasing trend in the liquid and solid phases, while it exhibited a highly decreasing trend during the liquid-solid phase transition. The potential energy was calculated to study the effect of intermolecular interaction distance between DMSO and benzene on Raman intensity.

The ground state and electronic structure of Gd@C82: a systematic theoretical investigation of first principle density functionals.

As a representative lanthanide endohedral metallofullerene, Gd@C82 has attracted a widespread attention among theorists and experimentalists ever since its first synthesis. Through comprehensive comparisons and discussions, as well as references to the latest high precision experiments, we evaluated the performance of different computational methods. Our results showed that the appropriate choice of the exchange-correlation functionals is the decisive factor to accurately predict both geometric and electronic structures for Gd@C82.

Electronic delocalization in small water rings.

Water clusters are known to form through hydrogen bonding. However, this study shows that the formation of small water clusters such as (H2O)n with n = 3 or 4 involves strong electron delocalization. Our first-principles calculations reveal that the electron delocalization originates from both the H and O atomic orbitals and extends to the ring center, enriching the bonding characteristics of water clusters.

Structural and electronic properties of uranium-encapsulated Au₁₄ cage.

The structural properties of the uranium-encapsulated nano-cage U@Au14 are predicted using density functional theory. The presence of the uranium atom makes the Au14 structure more stable than the empty Au14-cage, with a triplet ground electronic state for U@Au14. Analysis of the electronic structure shows that the two frontier single-occupied molecular orbital electrons of U@Au14 mainly originate from the 5f shell of the U atom after charge transfer.

Environmental-confinement-induced stability enhancement of chiral molecules.

We computationally study the transition process of a chiral difluorobenzo[c]phenanthrene (DFBcPh) molecule within non-polar fullerene C(260) to explore the confinement effect. We find blue-shifts in the infrared and Raman spectra of the molecule inside the fullerene relative to those of isolated systems. Six types of spectrum features of the molecule appear in the 0-60 cm(-1) band.

Anomalous stability of graphene containing defects covered by a water layer.

Defects are inevitably present in graphene and can alter its properties and thus its applications. Interestingly, we find that commonly observed Stone-Wales and double vacancy defects do not affect graphene's hydrophilic and hydrophobic properties and that an adsorbed single water layer does not noticeably affect the defect-containing graphene's electronic properties. Our findings are based on calculations using a density functional tight-binding theory.

Defect induced electronic structure of uranofullerene.

The interaction between the inner atoms/cluster and the outer fullerene cage is the source of various novel properties of endohedral metallofullerenes. Herein, we introduce an adatom-type spin polarization defect on the surface of a typical endohedral stable U(2)@C(60) to predict the associated structure and electronic properties of U(2)@C(61) based on the density functional theory method. We found that defect induces obvious changes in the electronic structure of this metallofullerene.