In this letter we present first-principles calculations of the surface energies of rock-salt (B1), zinc-blende (B3) and wurtzite (B4) AlN allotropes. Of several low-index facets, the highest energies are obtained for monoatomic surfaces (i.e. of only either Al or N atoms): [Formula: see text] and [Formula: see text]. The difference between Al- and N-terminated surfaces in these cases is less then 20 meV/Å. The stoichiometric facets have energies lower by 100 meV/Å or more. The obtained trends could be rationalized by a simple nearest-neighbour broken-bond model.
Download full-text PDF |
Source |
|---|---|
| http://www.ncbi.nlm.nih.gov/pmc/articles/PMC3587460 | PMC |
| http://dx.doi.org/10.1016/j.scriptamat.2012.07.027 | DOI Listing |
Publication Analysis
Top Keywords
Similar Publications
Assessment of geochemistry and irrigation suitability of the River Ganga, Varanasi, India: PCA reduction for water quality index and health risk evaluation.
Environ Sci Pollut Res Int
January 2025
Institute of Environment and Sustainable Development, Banaras Hindu University, Varanasi, 221005, India.
Surface water chemistry of the River Ganga at Varanasi was analyzed at 10 locations over 3 years (2019-2021) across pre-monsoon, monsoon, and post-monsoon seasons. The study aimed to assess water parameters using principal component analysis (PCA), calculate the water quality index (WQI), determine processes governing water chemistry, evaluate irrigation suitability, and estimate non-carcinogenic health risks. The physical parameters measured included pH (8.
View Article and Find Full Text PDFSpin-Orbit Coupling and Admixture Coefficients in SA-CASSCF and MS-CASPT2, and Triplet Excitation Yield Simulated via Trajectory Surface Hopping and Calibrated SA-CASSCF in 1,2-Dioxetane Derivatives.
J Phys Chem A
January 2025
Department of Chemistry and Supercomputing Institute, University of Minnesota, Minneapolis, Minnesota 55455-0431, United States.
The energy gaps, spin-orbit coupling (SOC), and admixture coefficients over a series of the configurations are evaluated by the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, SA-CASSCF/ANO-RCC-VDZP, and MS-CASPT2/ANO-RCC-VDZP to reveal the extent of the inaccuracy of the SA-CASSCF. By comparing the mean absolute errors for the energy gaps and the admixture coefficient magnitudes (ACMs) measured between the SA-CASSCF/6-31G, SA-CASSCF/6-31G*, or SA-CASSCF/ANO-RCC-VDZP and the MS-CASPT2/ANO-RCC-VDZP, the SA-CASSCF/6-31G is selected as the electronic structure method in the nonadiabatic molecular dynamics simulation. The major components of the ACMs of the SA-CASSCF/6-31G and MS-CASPT2/ANO-RCC-VDZP are identified and compared; we find that the ACMs are underestimated by the SA-CASSCF/6-31G, which is verified by the reasonable triplet quantum yield simulated by the trajectory surface hopping and the calibrated SA-CASSCF/6-31G.
View Article and Find Full Text PDFOptical band gap modulation in functionalized chitosan biopolymer hybrids using absorption and derivative spectrum fitting methods: A spectroscopic analysis.
Sci Rep
January 2025
Department of Physics, Khalifa University of Science and Technology, 127788, Abu Dhabi, United Arab Emirates.
In this study, biopolymer composites based on chitosan (CS) with enhanced optical properties were functionalized using Manganese metal complexes and black tea solution dyes. The results indicate that CS with Mn-complexes can produce polymer hybrids with high absorption, high refractive index and controlled optical band gaps, with a significant reduction from 6.24 eV to 1.
View Article and Find Full Text PDFAtmospheric air plasma pre-activation and customizable covalent functionalization of PVDF-membranes of microtiter filter plates.
Sci Rep
January 2025
Department of Pharmaceutical Chemistry, Semmelweis University, Hőgyes Endre U. 9, 1092, Budapest, Hungary.
Microtiter-plate-based systems are unified platforms of high-throughput experimentation (HTE). These polymeric devices are used worldwide on a daily basis-mainly in the pharmaceutical industry-for parallel syntheses, reaction optimization, various preclinical studies and high-throughput screening methods. Accordingly, laboratory automation today aims to handle these commercially available multiwell plates, making developments focused on their modifications a priority area of modern applied research.
View Article and Find Full Text PDFDecoding the suppressing effects of Pluronic triblock copolymers on copper electrodeposition.
J Colloid Interface Sci
April 2025
Shanghai Key Laboratory of Molecular Catalysis and Innovative Materials, Collaborative Innovation Center of Chemistry for Energy Materials, Department of Chemistry, Fudan University, Shanghai, China. Electronic address:
Triblock Pluronics of polyoxyethylene (PEO) and polyoxypropylene (PPO) are identified as competent suppressors for copper (Cu) electroplating in advanced electronics manufacturing. However, the specific interfacial roles of PEO and PPO blocks in Pluronic suppressors, are not yet fully understood, which is crucial for the rational design of effective suppressors. Herein, the influences of composition and block arrangement of such Pluronics on the inhibition against Cu plating are systematically investigated.
View Article and Find Full Text PDFWant AI Summaries of new PubMed Abstracts delivered to your In-box?
Enter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!