【正文】 本科畢業(yè)論文（設(shè)計(jì)） 題 目 CoPt團(tuán)簇在 Ni（ 100）表面吸附的密度泛函理論研究 學(xué) 院 物理科學(xué)與技術(shù)學(xué)院 專 業(yè) 物理學(xué) 年 級(jí) 20xx 級(jí) 學(xué) 號(hào) 2220xx315210046 姓 名 賀晉 指 導(dǎo) 教 師 袁宏寬 成 績(jī) 20xx年 4 月 30日目 錄 摘 要 ............................................................................................................................. 1 關(guān)鍵詞 ........................................................................................................................... 1 1 引言 ........................................................................................................................... 2 團(tuán)簇及其研究意義 .......................................................................................... 2 過渡金屬團(tuán)簇的優(yōu)越性 .................................................................................. 2 以鐵磁性元素為例說明 .................................................................................. 3 本文重點(diǎn)研究?jī)?nèi)容 .......................................................................................... 4 2 計(jì)算方法與模型構(gòu)建 ............................................................................................... 5 計(jì)算方法 .......................................................................................................... 5 表面模型 .......................................................................................................... 6 3 結(jié)果與 討論 ............................................................................................................... 7 團(tuán)簇與基底結(jié)構(gòu)的幾何構(gòu)型 .......................................................................... 7 自旋磁矩 .......................................................................................................... 8 軌道磁矩 .......................................................................................................... 9 磁各向異性能 ................................................................................................ 10 4 結(jié)論 ..........................................................................................................................11 參考文獻(xiàn) ......................................................................................................................11 致謝 ............................................................................................................................. 13 1 CoPt 團(tuán)簇在 Ni（ 100）表面吸附的密度泛函理論研究 賀晉 西南大學(xué)物理科學(xué)與技術(shù)學(xué)院，重慶 400715 摘 要 ： 本文利用自旋 軌道耦合的密度泛函理論方法，研究了 ConPtm團(tuán)簇在 Ni(100)基底上沉積的結(jié)構(gòu)和磁性。通過對(duì)比沉積型和自由型團(tuán)簇的幾何結(jié)構(gòu)、自旋磁矩、軌道磁矩、磁各向異性能（ MAE），我們得到了團(tuán)簇的磁矩隨團(tuán)簇構(gòu)型和尺寸的變化規(guī)律，揭示了 Ni基底對(duì) CoPt團(tuán)簇的磁矩誘導(dǎo)行為，發(fā)現(xiàn)沉積團(tuán)簇的磁性和磁各向異性能要比自由型團(tuán) 簇的相關(guān)物理量有較大幅度的提升。我們預(yù)測(cè)可以通過改變合金團(tuán)簇尺寸、吸附位、混合比例的方式，獲得理想的磁性納米結(jié)構(gòu)。 CoPt合金團(tuán)簇的研究，為制備結(jié)構(gòu)穩(wěn)定性高、磁性強(qiáng)度高、單軸各向異性能大的二元混合合金團(tuán)簇提供了前期的理論基礎(chǔ)，為進(jìn)一步開發(fā)具有高密度信息儲(chǔ)存材料提供了 有利 指導(dǎo)。 關(guān)鍵詞 ： CoPt 團(tuán)簇；密度泛函理論；磁各向異性能；磁性 Morphology and magism of small sizeselected Co, Pt and CoPt clusters supported on Ni(100) substrate HE Jin School of Physical Science and Technology, Southwest University, Chongqing 400715, China Abstract: The spinorbit coupling based DensityFunctional Theory has been used to investigate the structural and magic properties of ConPtm clusters which are deposited on the Ni(100) substrate. By paring the structural configurations, spin moments, orbital moments, and magic anisotropy energies (MAE) of free ConPtm clusters and deposited ConPtm clusters, one obtains the geometrical evolutions and the preferred deposited sites. In addition, one underlines the mechanism of Ni substrate to induce the magic moments on CoPt clusters. Typically, it is interestingly found that the magic moment and MAE of deposited CoPt clusters are generally larger than that of corresponding free clusters. One predicts that the ideal larger CoPt nanoclusters can be obtained by adjusting the deposited sites, ponent, and size of CoPt clusters. This finding helps us to synthesize the magic clusters, which have high stability, high magic moment, as well as large uniaxial MAE. Key words: CoPt Cluster。 DensityFunctional Theory。 Magic Anisotropy Ene