Optical characteristics of luminescent materials, including emission color (wavelength), lifetime, and excitation mode, play crucial roles in data communication information security. Conventional materials generally display unicolor, unitemporal, unimodal (occasionally bimodal) emission, resulting low-level readout decoding. The development multicolor, multitemporal, multimodal luminescence a single material has long been considered to be significant challenge. In this study, for the first...

Color manipulation of intense multiluminescence from CaZnOS:Mn2+ has been realized by adjusting Mn2+ concentration. Not only the photoluminescence (PL) emission 4T1(4G) to 6A1(6S) shows a red shift yellow with increasing concentration, which is in contrast fixed PL reported Hintzen et al. (Chem. Mater., 2009), but also mechanoluminescence (ML) and cathodoluminescence (CL) have similar variation. More attractively, brightness surprisingly for all large-scale doping (0.1–10 mol %). Based on...

The structures of Si(n) (n = 2-33) were confirmed by genetic algorithm (GA)/tight binding (TB) search and ab initio calculations at the B3LYP/6- 311++G(2d) PW91/6-311++G(2d) level, respectively. fragmentation energies, second differences in energy, highest occupied molecular orbital (HOMO)-lowest unoccupied (LUMO) gaps size range 2≤n≤33 calculated analyzed systematically. We extended cluster involved analyses up to Si(33), studied multi-step fragmentations Si(n). result is similar behavior...

The structures of Ge(n) (n=40-44) clusters were searched by genetic algorithm combined with a tight-binding method. First-principles calculations based on density functional theory performed to further optimize the isomer structures. calculated results show that favor platelike structures, consisted four small magic (Ge(9) or Ge(10)), and Ge(4) core. core along parts linked forms diamond segment. cluster mobilities most stable are in good agreement experimental data.

Using a genetic algorithm method to search for low-energy structures, we studied the evolution of structural motifs in Si, Ge, and Al clusters. We were able observe how bulk-like occur these clusters as size system increases, replacing characteristic at smaller sizes. Si Ge adopt prolate structures small While switch spherical motif around 30 atoms, exhibit plate-like 40-atom before transforming into more shapes. For clusters, an ordered layered begins appear relatively cluster 25-27 atoms.

In this article, a high-performance hybrid material was prepared by melt blending from glycidyl polyhedral oligomeric silsesquioxane (G-POSS) and bisphenol-A cyanate ester (CE), using triethylamine as the curing agent. The structure of characterized Fourier transform infrared spectroscopy scanning electron microscopy (SEM), transparency properties, mechanical dielectric thermal performance, wet fastness were studied. results showed that G-POSS uniformly distributed in CE matrix could...

We performed an unbiased search for low-energy structures of medium-sized neutral Sin and Gen clusters (n = 25−33) using a genetic algorithm (GA) coupled with tight-binding interatomic potentials. Structural candidates obtained from our GA were further optimized by first-principles calculations density functional theory (DFT). Our approach reproduces well the lowest-energy n 25−29 compared to previous studies, showing accuracy reliability approach. In present study, we pay more attention...

MDS1 and EVI1 complex locus protein (MECOM) is an oncogenic transcription factor in several kinds of cancers. However, the clinical significance MECOM glioblastoma multiforme (GBM) has not been well elucidated.Our study enrolled 86 resected samples GBM three medical centers. We detected expression all by immunohistochemistry compared difference mRNA between tumor tissues adjacent with real-time polymerase chain reaction. With immunoblotting, we different cell lines. Moreover, analyzed...

Abnormal tryptophan metabolism is linked to cancer and neurodegenerative diseases, metabolites have been reported as potential prostate (PCa) biomarkers. However, little known about the bioactivities of on PCa cell growth. In this study, MTT transwell assays were used study cytotoxicities 13 major normal epithelial lines. Ultraperformance liquid chromatography–high resolution mass spectrometry (UPLC–HRMS) was analyze metabolic changes in cells treated with tryptamine. Flow cytometry,...

The structures of Ge(n) (n=34-39) clusters were searched by a genetic algorithm using tight-binding interatomic potential. First-principles calculations based on density functional theory performed to further identify the lowest-energy structures. calculated results show that favor prolate or Y-shaped three-arm consisting two three small stable (Ge(6), Ge(7), Ge(9), Ge(10)) linked Ge(6) Ge(9) bulk unit. suggest transition point from appears at Ge(35) Ge(36).

The lowest-energy structures of neutral and cationic GenM (n = 9, 10; M Si, Li, Mg, Al, Fe, Mn, Pb, Au, Ag, Yb, Pm Dy) clusters were studied by genetic algorithm (GA) first-principles calculations. calculation results show that doping the metal atoms Si into Ge9 Ge10 is energetically favorable. Most metal-doped Ge cluster can be viewed as adding or substituting atom on surface corresponding ground-state Gen clusters. However, FeGe9,10,MnGe9,10 Ge10Al are cage-like with encapsulated inside....

The structures and electronic properties of the SiAu(n) (n = 17-20) clusters are systematically investigated using DFT calculations. result shows that doping with silicon would significantly change gold clusters. For clusters, lowest-energy exhibit shell-like cage configuration in which dopant Si atom binds to surface one Au skips top forming a SiAu5 or SiAu6 subunit except SiAu19, is tetrahedron-like structure protruding atom. atoms carry different partial charges due their locations.

A tight-binding potential model which goes beyond the Slater-Koster two-center approximation and includes explicit three-center crystal field expressions is presented. Using carbon silicon as examples, we show that various bulk structures, surface reconstructions, structures of clusters liquids C Si can be well described by present model. These results demonstrate interaction effect are very important for improving transferability models in describing properties materials over a broad range...

The structures and optical properties of silicon nanoclusters (Si NCs) have attracted continuous interest in the last few decades. However, it is a great challenge to determine Si NCs for accurate property calculation due complication competition various structural motifs. In this work, Si172 NC with size about 1.8 nm was investigated using genetic algorithm combined tight-binding DFT calculations. We found that diamond crystalline core 50 atoms (1.2 nm) formed NC. It can be expected at 172...

The optical absorption spectra of Si2-Si33 clusters were systematically studied by a time-dependent density functional theory approach. calculations revealed that the spectrum becomes significantly broad with increasing cluster size, stretching from ultraviolet to infrared region. are closely related structural motifs. With intensity cage structures gradually increases, but curves prolate and Y-shaped very sensitive size. If transition energy reaches ∼12 eV, it is noted all have remarkable...

We performed first-principles calculations to study the structural stability of Si78 clusters with or without hydrogen passivation. The reveal that an endohedral double cage isomer is more stable than diamond-like structure, whereas opposite found for passivated isomers. In particular, hydrogenated and structure may display blue shifts visible UV regions, respectively. IR vibration spectra, ionization potential (IP) electronic density-of-states were calculated discussed.

A novel hybrid functional nanoparticle (denoted POSS‐MPS) was synthesized by aminopropyl‐functionalized mesoporous silica (AP‐MPS) with glycidyl polyhedral oligomeric silsesquioxane (G‐POSS). The G‐POSS employed as molecular caps to envelop the MPS and improve interaction polymer matrix. POSS‐MPS hybrids were designed properties of cyanate ester (CE) without affecting its inherent properties. POSS‐MPS/CE composites exhibited excellent improvement in dielectric properties, mechanical thermal...

The interactions of the four typical nucleotides with metal ions Mg 2+ , Ca Mn Na + and K were studied by using B3LYP/6-311++G(d,p)//B3LYP/6-31G(d,p) calculations in PCM model. A lot initial binding sites designed optimized to determine most stable structures ion nucleotide compounds. It has been shown that tend attach at center negatively charged atoms nucleotides. Furthermore, vertical excitation energies compounds calculated same level TDDFT method, also NBO charges analyzed understand...

We performed first-principles calculations to study the structure and stability of Si(70) cluster. The results from density functional theory calculation with Becke-Lee-Yang-Parr B3LYP exchange-correlation functionals suggest that a diamond-like isomer is most stable structure, in contrast endohedral fullerenes Si(70). On other hand, an fullerene Si(16)@Si(54) was found be slightly lower energy than if Predew-Burke-Ernzerhof used. Our around n = 70, are expected competitive. calculated IR...