نتایج جستجو برای: transition elements
تعداد نتایج: 527630 فیلتر نتایج به سال:
The 2H-to-1T' phase transition in transition metal dichalcogenides (TMDs) has been exploited to phase-engineer TMDs for applications in which the metallicity of the 1T' phase is beneficial. However, phase-engineered 1T'-TMDs are metastable; thus, stabilization of the 1T' phase remains an important challenge to overcome before its properties can be exploited. Herein, we performed a systematic st...
In this article, in order to demonstrate the pragmatic elements of Rawls’s viewpoint, the developmental path of his A Theory of Justice shall first be investigated. This development has two phases: In the first phase, justice has an ethical-philosophical basis. In A Theory of Justice, this phase is specifically shown under the title of theory of justice. In the second phase, justice has no phil...
Actinide single-molecule magnetism has experienced steady growth over the last five years since the first discovery of slow magnetic relaxation in the mononuclear complex U(Ph(2)BPz(2))(3). Given their large spin-orbit coupling and the radial extension of the 5f orbitals, the actinides are well-suited for the design of both mononuclear and exchange-coupled molecules, and indeed at least one new...
We show that the 18-electron rule can be used to design new organometallic systems that can store hydrogen with large gravimetric density. In particular, Ti containing organic molecules such as C(4)H(4), C(5)H(5), and C(8)H(8) can store up to 9 wt % hydrogen, which meets the Department of Energy target for the year 2015. More importantly, hydrogen in these materials is stored in molecular form ...
We present the WCCR10 data set of 10 ligand dissociation energies of large cationic transition metal complexes for the assessment of approximate exchange-correlation functionals. We analyze nine popular functionals, namely BP86, BP86-D3, B3LYP, B3LYP-D3, B97-D-D2, PBE, TPSS, PBE0, and TPSSh by mutual comparison and by comparison to experimental gas-phase data measured with well-known precision....
The cationic dummy atom approach provides a powerful nonbonded description for a range of alkaline-earth and transition-metal centers, capturing both structural and electrostatic effects. In this work we refine existing literature parameters for octahedrally coordinated Mn(2+), Zn(2+), Mg(2+), and Ca(2+), as well as providing new parameters for Ni(2+), Co(2+), and Fe(2+). In all the cases, we a...
Effects of 3d and 4d transition metal substitutional impurities on the electronic properties of CrO2
M. E. Williams,1 H. Sims,2,3 D. Mazumdar,2,3 and W. H. Butler2,3 1Department of Mathematics & Computer Science, University of Maryland Eastern Shore, Princess Anne, MD 21853, USA 2Center for Materials for Information Technology, University of Alabama, Tuscaloosa, AL 35401, USA 3Department of Physics, University of Alabama, University of Alabama, Tuscaloosa, AL 35401, USA (Received 21 July 2011;...
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