In this communication, Fuzzy logic scheme is applied to optimize the energy of the N-acetylglycine molecule along with the support of density functional theoretical results. The structure is optimized with DFT/B3LYP-6-31G(d,p) basis set using Gaussian 09 program. Inorder to identify the ...
All DFT48,49energy calculations were performed using the Vienna Ab initio Simulation Package (VASP)50–52within the projector augmented wave (PAW)53approach. The exchange-correlation effects were modeled using the Perdew-Berke-Ernzerhof (PBE) generalized gradient approximation (GGA)54functional, and al...
在Modules工具栏中点击CASTEP然后选择Calculation或者在菜单栏选择Modules |CASTEP | Calculation 与默认的结构设置相比,晶体的优化需要有更准确的计算 把Quality从 Medium 改为Fine 几何优化的默认值不包括单元优化 把Task从Energy 改为Geometry Optimization。点击More按钮打开CASTEP Geometry Optimization对话框。选择Optimize ...
Orientation and Composition Dependences of the Surface Energy and Work Function Observed by First-Principles Calculation for the Mo–Hf System First-principles calculations were employed firstly to identify the D03, B2 (and/or L2a) and D03 structures are relatively stable for the possible non-equi....
In this work Density Function Theory (DFT) used to estimate ground state properties for aluminum doped graphene nanoribbon. Properties under study are electronic and structure properties, sensitivity and adsorption energy. Toxic gases used in present study are ammonia (NH3), bromine (Br2) and mono ...
Belonging to the enyne family, enetriynes comprise a distinct electron-rich all-carbon bonding scheme. However, the lack of convenient synthesis protocols limits the associated application potential within, e.g., biochemistry and materials science. Herei
To evaluate the effect of Pt coating on subsequent growth of other metals, Au was taken as an example to perform DFT calculation. Similar to a common seed-mediated process, Au growth includes three stages: (1) formation of nucleation sites, (2) absorption of Au atoms on seed surface (the...
In the presence of water, the adsorption energy of chloride diminishes by about 1 eV compared to the case in vacuum. The activation barrier for chloride desorption was found to be 0.8 eV. Simulations of the deposition of copper atoms on a Cl-covered copper surface revealed that Cl atoms are...
cerium terminated (Ce-t) or O-t surfaces10,42. Therefore, DFT calculations were performed on a model comprising CeO4-t reconstructions linked by O2Csites (CeO4-t surface, Fig.3b)—a pure CeO4-t reconstruction has previously been shown to have a high surface energy and is thus unstable10...
Y.X. carried out the DFT calculation, with help from X.W., under the supervision of Y.Y. R.A.K. and B.W.L. were involved in surface reaction study and relevant analysis. S.P.D. performed XPS and UPS measurements and analysis under the guidance of D.P.F. C.X. performed AFM ...