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Rare gas containing cations with general formula [Rg, B, 2F](+) have been investigated theoretically by second-order Mo̸ller-Plesset perturbation, coupled cluster, and complete active space self-consistent field levels of theory with correlation-consistent basis sets. Totally two types of minima, i.e., boron centered C(2) (v) symmetried RgBF(2) (+) (Rg =(More)
High-intensity focused ultrasound (HIFU) treatment efficiency is critical in maximizing the hyperthermia and reducing the surgery time. In this paper, a single-aperture, 1.5 MHz/3 MHz dual-frequency HIFU transducer was designed, fabricated, and characterized for tissue ablation enhancement. Double PZT-2 layers were configured in serial and dual-frequency(More)
By the counterpoise geometry optimization at the level of CCSD(T)aug-cc-pVDZ, the asymmetrical linear structures with all the real frequencies were obtained for the triatomic cations of (ABA)+ type: Ne3+, (He-Ne-He)+, (Ar-Ne-Ar)+, (Ar-He-Ar)+, (He-O-He)+, and (Ar-O-Ar)+. The validity of this optimization method is confirmed by comparing with the method of(More)
Using ab initio calculations, the authors' predicted for the first time that the halogen-bonded complex FBrdelta+...delta+BrF and hydrogen-bonded complex FBrdelta+...delta+HF formed by the interactions between two positively charged atoms of different polar molecules can be stable in gas phase. It shows that halogen bond or hydrogen bond not only exists(More)
A new compound with electride characteristics, Li@calix[4]pyrrole, is designed in theory. The Li atom in Li@calix[4]pyrrole is ionized to form a cation and an excess electron anion. Its structure with C(4v) symmetry resembles a cup-like shape. It may be a stable organic electride at room temperature. The first hyperpolarizability of the cup-like electride(More)
The interesting radical ion pair salts M(2)*(+)TCNQ*(-) (M=Li, Na, K) are a particular class of charge transfer complexes with excess electron. The ground states of these complexes are triplet. The C(2v) symmetry geometrical structures of the M(2)*(+)TCNQ*(-) (M=Li, Na, K) with all-real frequencies are obtained at the density functional theory (DFT)(More)
On the basis of stable alkaline earth metal ammines, a series of M(NH3)6NaCl and M(NH3)6Na2 (M = Mg and Ca) excess electron compounds were theoretically constructed and studied by using the density functional theory. The electride or alkalide characteristics of these compounds are verified by their electronic structures, HOMOs, and small VIE values. It is(More)
Fatigue in ferroelectric oxides has been a long lasting research topic since the development of ferroelectric memory in the late 1980s. Over the years, different models have been proposed to explain the fatigue phenomena. However, there is still debate on the roles of oxygen vacancies and injected charges. The main difficulty in the study of fatigue in(More)
Superalkalies with low ionization potentials (IPs) can exhibit behaviors reminiscent of alkali atoms and hence be considered as potential building blocks for the assembly of novel nanostructured materials. A new series of binuclear superalkali cations M(2)Li(2k+1)(+) (M = F, O, N, C) has been studied using ab initio methods. The structural features of such(More)
Structural control of branched nanocrystals allows tuning two parameters that are critical to their catalytic activity--the surface-to-volume ratio, and the number of atomic steps, ledges, and kinks on surface. In this work, we have developed a simple synthetic system that allows tailoring the numbers of branches in Pt nanocrystals by tuning the(More)