,Characterization of Ag adsorption on TiC(001)substrate:an ab initio study

来源 :中国物理B(英文版) | 被引量 : 0次 | 上传用户:wll20071002313
下载到本地 , 更方便阅读
声明 : 本文档内容版权归属内容提供方 , 如果您对本文有版权争议 , 可与客服联系进行内容授权或下架
论文部分内容阅读
Ag adsorptions at 0.25-3 monolayer(ML)coverage on a perfect TIC(001)surface and at 0.25 ML coverage on C vacancy are separately investigated by using the pseudopotential-based density functional theory.The preferential adsorption sites and the adsorption-induced modifications of electronic structures of both the substrate and adsorbate are analysed.Through the analyses of adsorption energy,ideal work of separation,interface distance,projected local density of states,and the difference electron density,the characteristic evolution of the adatom-surface bonding as a function of the amount of deposited silver is studied.The nature of the Ag/TiC bonding changes as the coverage increases from 0.25 to 3 MLs.Unlike physisorption in an Ag/MgO system.polar covalent component contributes to the Ag/TiC interfacial adhesion in most cases,however,for the case of 1-3 ML coverage,an additional electrostatic interaction between the absorption layer and the substrate should be taken into account.The value of ideal work of separation,1.55 J/m2,for a 3-ML-thick adlayer accords well with other calculations.The calculations predict that Ag does not wet TiC(001)surface and prefers a three-dimensional growth mode in the absence of kinetic factor.This work reports on a clear site and coverage dependence of the measurable physical parameters,which would benefit the understanding of Ag/TiC(001)interface and the analysis of experimental data.
其他文献
This paper investigates the procedure of cubic boron nitride(cBN)thin film delamination by Fourier-transform infrared(IR)spectroscopy.It finds that the apparent
With the help of nonequilibrium Green’s function technique, the electronic transport through series AharonovBohm (AB) interferometers is investigated. We obtai
This paper reports on a method of assembling semiconducting ZnO nanowires onto a pair of Au electrodes to construct a metal-semiconductor-metal(MSM)structure by
This paper reports on N-, mixed-, and Ga-polarity buffer layers are grown by molecular beam epitaxy (MBE) on sapphire (0001) substrates, with the GaN thicker fi
In this paper the crystal structure, electronic structure and hydrogen site occupation of LaNi4.5Al0.5Hy hydride phase (y=5.0, 6.0) have been investigated by us
吴玉章奖金1987年10月首次发奖,新闻界有两部学术著作获奖。我为此感到格外高兴。吴玉章是我国的老革命家,老教育家,也是一位老新闻工作者。他是孙中山领导的同盟会会员,后
快速、无损的获取作物氮素营养和长势指标对精确作物管理及产能预测具有重要意义。高光谱遥感技术具有光谱谱段全、分辨率高、光谱信号精细等优点,正逐渐成为支持作物生长无损监测的一项重要关键技术。但在作物生长的前中期,土壤背景等外界干扰因素的存在,严重影响了高光谱反演的精度,限制了遥感反演技术的推广。因此,如何消除土壤背景等因素的影响,构建兼具较强普适性和机理性的光谱估测模型十分必要。本研究的目的是以小麦为
We have studied the electric-field-driven motion of a polaron by solving the time-dependent Schr(o)dinger equation nonadiabatically and the lattice equation of
超低温保存是指在-80℃以下的超低温中保存种质资源的贮藏技术,常用于种质资源和育种材料的保存,超低温的冷源通常采用液氮(-196℃)。本研究选用皖麦33、皖麦48、扬麦158、郑麦9023和W1032(糯小麦)5个小麦品种(系)种子为材料,各品种(系)分别获得16%、14%、12%、10%和8%左右的5种不同水分档次的种子,取适量种子在液氮中密封保存7d,以在常温下保存的原始水分种子作为对照,进行
拟南芥ERECTA基因家族包括AtER,AtER-LIKE1(AtERL1)和AtERL2三个成员,编码一种植物跨膜信号受体的亚族,在拟南芥的多种组织中广泛表达。已有多篇报道证明:ER家族基因通过协同作