Tentative Density Functional Theory (DFT) calculations with VASP (see e.g. ref. 62,63) using the Perdew-Burke-Ernzerhof64 exchange-correlation functional for a supercell built to reproduce the coherent BT/IT interface also predicted the possibility of a metal-like interface state. A ...
Structure and physical properties of BiF3 doped with M=Cr, Cu, Fe, Mn, Ni, Ti, V and Co are calculated by the DFT + U method. Effect of metal doping on the electronic structure and optical response of host materials BiF3 is investigated systematically. New energy levels are formed and...
Furthermore, it is well substantiated by density functional theory (DFT) calculations. In summary, this study elucidates the preparation of heterojunction composites with intimate interfaces for highly efficient photooxidation. Keywords heterojunctionMXene-Bi2WO6LED-light-driven photocatalysisBi2Ti2O7...
The band structures of Bi1−xLaxCuSeO were investigated by theoretical calculation using DFT plus on-site repulsion U (DFT+U) in the Vienna ab initio Simulation Package (VASP). The effective masses of hole located at the top of light band and heavy band are 0.81 me and 1.91 me (where...
Calculations made using density-functional theory (DFT) showed stronger interaction between the metal cations and the deprotonated, negatively charged, form of CP in comparison to the neutral CP. Square wave voltammograms gave highest currents at pH 4.5 for both Cd and Pb. The Bi/CP/GCE ...
(pyridine) as nonexchanging ligands. The structure shown is a local energy minimum of the potential energy surface based on all-electron DFT calculations and the dispersion-corrected PBE density functional. In the complex, hyperpolarization is transferred from the parahydrogen (p-H2)–derived ...
Density functional theory (DFT) has been applied to study the conformational dependence of 31P chemical shift tensors in B-DNA. The gg and gt conformations... J P?Ecechtělová,ML Munzarová,P Novák,... - 《Journal of Physical Chemistry B》 被引量: 43发表: 2007年 Atomistic Investigation...
通过DFT计算出在(a)富Bi和(b)富Te情况下Cu-Bi2Te3体系中相应缺陷的缺陷形成能。 通过DFT计算出在(c)富Bi和(d)富Se情况下Cu-Bi2Te3体系中相应缺陷的缺陷形成能。 图5. 热变形过程的微观结构变化以及相关电传输性能 (a, b,...
(eth)Bnhc2eioCeeOprnOlahi)dft23oeueCt(tdcoi+Otm-ei3 o3ilenesn.5cudo6tbrufr faeoctanVhencddees) carriers, two kinds of photo-generated charge carriers are transformed into active species (⋅ OH), which are rctieovsneplsyoi.dnOesrivbinelregaftlolh,ratththteheperreroempdooosvxeadpl ...
density functional theory (DFT) simulations proposed a viable reaction profile wherein both reactants are adsorbed and activated over carbon-supported monochlorinated Au and Pt metal atoms12,37. Indeed, in the absence ofoperandocharacterization, single-atom catalysts and reaction mechanisms are often ...