The verification has demonstrated that the charges calculated in terms of radically different models are in good agreement.doi:10.1134/S1063783411030061Davydov, SSabirova, GSP MAIK Nauka/InterperiodicaPhysics of the Solid StateDAVYDOV S Y, SABIROVA G I. Model of adsorption on graphene [J]. Phys...
A model of the density of states of single-sheet graphene is proposed. The model applies to both the energy region close to the Dirac point and the peripheral region. In the context of the model, the problem of adsorption is solved within an approximation that allows an analytical ...
The first step of this process, thionylchloride adsorption on pyrene C 16H 10 and coronene C 24H 12 as simple models of the graphene sheet, has been studied at B3LYP/6-31+G** level of theory. The pyrene molecule is too small to be a suitable model for SOCl 2 adsorption. Non-planar...
It assumes a uniform distribution of adsor... A Kapoor,JA Ritter,RT Yang - 《Langmuir》 被引量: 77发表: 1990年 DFT calculation for adatom adsorption on graphene sheet as a prototype of carbon nano tube functionalization DFT calculation of various atomic species on graphene sheet is ...
A treatment of the Temkin model was developed for describing the adsorption of CO on gold. In this presentation, it is made clear that the Temkin thermodynamic model is an extension of the Langmuir model that incorporates a linear variation of the adsorption enthalpy. It is also stressed that ...
4A. The polarization curves were obtained by subtraction of voltammograms recorded in O2-saturated solution from those measured in N2-saturated solution. It is clear that pristine graphene has little ORR activity, but after adsorption of FePc, dramatically enhanced ORR activity was observed on both ...
A model for cation adsorption in closed systems: Application to calcium binding to phospholipid vesicles A model for cation adsorption to negatively charged surfaces is developed and applied to the analysis of recent results on Ca 2+ binding to phosphadidylserine (PS), phosphadylcholine (PC)/PS...
Based on that, we establish a new transfer matrix V2 to describe the relationship between basic vectors of the same group. The number of members from the same group is the order of V2. V2 is much smaller than V1 and contains the largest eigenvalue of V1. We use this method to ...
A modified Anderson–Newns (A–N) model for calculating the work function and the charge transfer of Cs-O-adsorbed graphene surface with the coverage of adsorbed particles is proposed. The calculation of the length of adsorption bond λ is optimized. The work function and the amount of charge...
Based on that, we establish a new transfer matrix V2 to describe the relationship between basic vectors of the same group. The number of members from the same group is the order of V2. V2 is much smaller than V1 and contains the largest eigenvalue of V1. We use this method to ...