DFT design of polyguanidine – a unique two-dimensional material with high-energy density2D materialspolyguanidinenitrogen-rich compoundshigh-energy density materialsWe report herein a theoretical prediction and characterisation of a new two-dimensional (2D) material based on energetic polyguanidine. The ...
Self-assembly of the binary molecular system of pentacene and 3,4,9,10-perylenetetracarboxylic dianhydride (PTCDA) on Ag(111) has been investigated by low-temperature scanning tunneling microscopy, molecular dynamics (MD), and density functional theory (DFT) calculations. Well-ordered two-dimensional...
DFT calculations were performed to further understand the storage process of K+ions in the 2D VOPO4-graphene multilayered heterostructure. For an approximate calculation, the restacked bilayer and four-layer structures were used to illustrate the effects of the restacking number of VOPO4layers on the...
To generate the training data, we performed approximately 11,000 DFT calculations by sampling over the entire range of the design space (Fig.2a). In this work, we use a sampling range of 20% above and below the equilibrium for the six lattice parameters. While this may exceed realistic ach...
关键词: FPGA 2D-FFT 2D-DFT Memory Bandwidth DRAM 会议名称: 2012 IEEE 20th International Symposium on Field-Programmable Custom Computing Machines 会议时间: 16 July 2012 主办单位: IEEE 被引量: 37 收藏 引用 批量引用 报错 分享 全部来源 免费下载 求助全文 IEEEXplore (全网免费下载) IEEEXplore ...
展开 关键词: DFT calculation MBenes NRR Electrocatalysts Work function DOI: 10.1016/j.apsusc.2020.147742 年份: 2021 收藏 引用 批量引用 报错 分享 全部来源 求助全文 全文购买 Elsevier 国家科技图书文献中心 (权威机构) 万方 Semantic Scholar dx.doi.org 查看更多 相似...
Using density functional theory (DFT), we investigated the nanocable models comprised of AlN crystalline nanowires as cores and single-walled carbon nanotubes (SWCNTs) or BN nanotubes (BNNTs) as shells. The AlN@SWCNT nanocable is assembl... Z Zhou,S Nagase - 《Journal of Physical Chemistry...
electronegativity, and conjugation) on the structural, electronic, and magnetic properties of three kinds of two-dimensional (2D) X–Cr–X (X = C4H, NC3and BC3monolayers) sandwich nanostructures were systematically investigated by means of spin-polarized density functional theory (DFT) computations....
Calculations were performed using the Perdew–Burke–Ernzerhof function (for the exchange-correlation function)65, the projector augmented method66,67, and a plane-wave basis set, as implemented in the Vienna ab initio simulation package68; a semi-empirical dispersion correction (DFT-D3) proposed ...
For an in-depth understanding of the influence of ligand cleavage induced on the magnetic coupling within a Cu dimer, we performed spin-polarized density functional theory (DFT) calculations using Quantum Espresso software package. The atomic models for DFT calculation are based on the crystal struct...