本文選題：Be_n團(tuán)簇 + 摻雜團(tuán)簇�。� 參考：《吉林大學(xué)》2017年碩士論文

【摘要】：團(tuán)簇是由幾個(gè)乃至上千個(gè)原子、分子或離子通過物理或化學(xué)結(jié)合力組成相對(duì)穩(wěn)定的微小粒子,它們所具有的獨(dú)特的結(jié)構(gòu),電子特性,磁性和光學(xué)性質(zhì)依賴于它們的元素組成、尺寸和幾何形狀等。本文基于密度泛函理論研究了氧摻雜的鈹團(tuán)簇,得到了團(tuán)簇的結(jié)構(gòu)及性質(zhì)隨著氧原子數(shù)的演變規(guī)律,氧原子的摻雜對(duì)純鈹團(tuán)簇的影響及效應(yīng),團(tuán)簇的幻數(shù)等等。我們以大量的初始結(jié)構(gòu)為基礎(chǔ),通過B3PW91水平下使用6-311+G(d)基組進(jìn)行計(jì)算,獲得了Be_nO(n=1-12)的12個(gè)最低能量結(jié)構(gòu)。應(yīng)用QCISD(T)的方法得到這些結(jié)構(gòu)的單點(diǎn)能,進(jìn)而對(duì)Be_nO和Be_(n+1)團(tuán)簇的平均結(jié)合能(Eb),二階能量差分(Δ~2E),解離能(ΔE),垂直電子親和勢(shì)(VIP)和垂直電離勢(shì)(VEA)等各種能量及電子性質(zhì)進(jìn)行了對(duì)比分析。根據(jù)這些性質(zhì)的相關(guān)數(shù)據(jù)分析顯示Be_(11)O具有獨(dú)特穩(wěn)定性。最后本論文使用自然鍵軌道(NBO)和電子局域化函數(shù)(ELF)方法分析了Be_(11)O的電子結(jié)構(gòu)。Be_(11)O可以看作由Be_(11)~(2+)和O~(2-)組成的離子化合物。穩(wěn)定性來自兩方面:其中,O~(2-)具有8個(gè)價(jià)電子,滿足8電子規(guī)則。而Be_(11)~(2+)具有閉殼層電子構(gòu)型包含20個(gè)價(jià)電子,致使它本身呈現(xiàn)獨(dú)特的穩(wěn)定性。并與團(tuán)簇電子殼層模型(CSM)中的結(jié)論相符。通過本論文的工作不但發(fā)現(xiàn)了一種新型的非金屬摻雜的金屬團(tuán)簇,而且為實(shí)驗(yàn)研究者在實(shí)驗(yàn)中對(duì)此類復(fù)合物的合成與研究提供了理論根據(jù)和參考。
[Abstract]:Clusters are relatively stable tiny particles composed of several or even thousands of atoms, molecules or ions through physical or chemical binding forces. Their unique structure, electronic properties, magnetic and optical properties depend on their elemental composition. Size and geometry, etc. Based on density functional theory (DFT), the structure and properties of oxygen doped beryllium clusters are studied. The evolution of the structure and properties with the number of oxygen atoms, the influence and effect of oxygen doping on pure beryllium clusters, the magic number of clusters and so on are obtained. Based on a large number of initial structures, using 6-311G (d) basis set at B3PW91 level, we have obtained 12 lowest energy structures of Ben O (nn ~ (1-12). The single point energy of these structures is obtained by QCISD (T) method, and the energy and electronic properties of BeN O and Ben 1 clusters are compared and analyzed, such as the average binding energy (EB), the second order energy difference (螖 E), the dissociation energy (螖 E), the vertical electron affinity potential (VIP) and the vertical ionization potential (VEA). According to the data analysis of these properties, Be11O has unique stability. Finally, the natural bond orbital (NBO) and electron localization function (ELF) methods are used to analyze the electronic structure of Be11O. Be11O can be regarded as an ionic compound composed of Be11 ~ (2) and O ~ (2-). The stability comes from two aspects: the O ~ (2-) has eight valence electrons and satisfies the 8-electron rule. Be11 ~ (2) has a closed shell electron configuration containing 20 valence electrons, which leads to the unique stability of Be11 ~ (2). The results are consistent with those obtained in the cluster electron shell model (CSM). Through the work of this thesis, not only a new kind of nonmetal doped metal cluster is found, but also the theoretical basis and reference for the synthesis and study of this kind of complex in the experiment are provided.
【學(xué)位授予單位】：吉林大學(xué)
【學(xué)位級(jí)別】：碩士
【學(xué)位授予年份】：2017
【分類號(hào)】：O641.1

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