منابع مشابه
Lithium amide (LiNH2) under pressure.
Static high pressure lithium amide (LiNH(2)) crystal structures are predicted using evolutionary structure search methodologies and intuitive approaches. In the process, we explore the relationship of the structure and properties of solid LiNH(2) to its molecular monomer and dimer, as well as its valence-isoelectronic crystalline phases of methane, water, and ammonia all under pressure. A NaNH(...
متن کاملThe Electronic Structure and Secondary Pyroelectric Properties of Lithium Tetraborate
We review the pyroelectric properties and electronic structure of Li₂B₄O₇(110) and Li₂B₄O₇(100) surfaces. There is evidence for a pyroelectric current along the [110] direction of stoichiometric Li₂B₄O₇ so that the pyroelectric coefficient is nonzero but roughly 10³ smaller than along the [001] direction of spontaneous polarization. Abrupt decreases in the pyroelectric coefficient along the [11...
متن کاملElectronic Structure Critical Parameters For the Lithium Isoelectronic Series
The finite-size scaling method is used to calculate the critical parameters for the lithium isoelectronic series. The critical nuclear charge, which is the minimum charge necessary to bind three electrons, for the ground state was found to be Zc . 2. Results show that the analytical behavior of the energy as a function of the nuclear charge for lithium is completely different from that of heliu...
متن کاملAn Iridatropylium Cation: Investigation of Electronic Structure
A study of the [C6 H6 Ir(PH3 )3 ]+ iridatropylium cation structure based on frontier orbital analysis, thermodynamic analysis, and natural bond orbital (NBO) theory is the main aim of the present research. Also, HOMO, LUMO energies, hardness, electrophilicity and chemical potential were calculated. Structural analysis indicated the optimized geometry shows a good agreement with the experimental...
متن کاملMechanism of acylation of lithium phenylacetylide with a Weinreb amide.
Additions of lithium phenylacetylide to a Weinreb amide are described. Dimeric lithium acetylide reacts via a monosolvated monomer-based transition structure. The robust tetrahedral intermediate forms sequentially a C(1) 2:2 mixed tetramer with the excess lithium acetylide and a 1:3 (alkoxide-rich) mixed tetramer. The stabilities of the mixed tetramers are consistent with a pronounced autoinhib...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Physical Review B
سال: 2011
ISSN: 1098-0121,1550-235X
DOI: 10.1103/physrevb.83.033103