基于內(nèi)核構(gòu)建的Cu-Au-Pd團(tuán)簇穩(wěn)定結(jié)構(gòu)優(yōu)化
發(fā)布時(shí)間：2018-11-06 15:42
【摘要】：具有特殊催化、磁性和化學(xué)活性的三元合金團(tuán)簇已成為基礎(chǔ)科學(xué)研究的熱點(diǎn)問題.確定其穩(wěn)定結(jié)構(gòu)是研究團(tuán)簇性質(zhì)的重要前提.針對大尺寸Cu-Au-Pd團(tuán)簇結(jié)構(gòu)優(yōu)化,提出了內(nèi)核構(gòu)建的方法改進(jìn)了自適應(yīng)免疫優(yōu)化算法的效率(稱為AIOA-IC算法).采用基于緊束縛勢二階矩近似的多體Gupta勢函數(shù)來描述三元合金團(tuán)簇原子間相互作用.為測試算法效率優(yōu)化了原子數(shù)為60的Ag-Pd-Pt團(tuán)簇穩(wěn)定結(jié)構(gòu).結(jié)果顯示新得到的結(jié)構(gòu)比文獻(xiàn)報(bào)道的團(tuán)簇結(jié)構(gòu)勢能量值更低,由此可知AIOA-IC算法具有更強(qiáng)的勢能面搜索能力.運(yùn)用該算法研究了38及55原子Cu-Au-Pd團(tuán)簇的穩(wěn)定結(jié)構(gòu).所研究的38原子Cu-Au-Pd團(tuán)簇包含了五折疊、六折疊和截角八面體結(jié)構(gòu),并且原子成分比例影響了團(tuán)簇的結(jié)構(gòu)類型.而55原子Cu-Au-Pd團(tuán)簇均為完整二十面體結(jié)構(gòu),序列參數(shù)顯示Cu,Au和Pd原子分層現(xiàn)象明顯.對于147原子Cu_(12)Au_(93)Pd_(42)團(tuán)簇完整二十面體結(jié)構(gòu),中心原子為Au,內(nèi)層和次外層分別被12個(gè)Cu原子和42個(gè)Pd原子占據(jù),最外層則被92個(gè)Au原子占滿.通過原子半徑及表面能分析了Cu,Pd和Au原子分別傾向于分布在內(nèi)層、次外層和最外層的規(guī)律.
[Abstract]:Ternary alloy clusters with special catalytic, magnetic and chemical activity have become a hot topic in basic science. The determination of its stable structure is an important prerequisite for studying the properties of clusters. For the large size Cu-Au-Pd cluster structure optimization, a kernel construction method is proposed to improve the efficiency of the adaptive immune optimization algorithm (AIOA-IC algorithm). The multibody Gupta potential function based on the second moment approximation of the tight-binding potential is used to describe the interaction between the atoms of ternary alloy clusters. In order to test the efficiency of the algorithm, the stable structure of Ag-Pd-Pt clusters with atomic number of 60 is optimized. The results show that the potential energy of the new structure is lower than that of the cluster structure reported in the literature. Therefore, the AIOA-IC algorithm has a stronger potential energy surface search ability. The stable structures of 38 and 55 atomic Cu-Au-Pd clusters are studied by using this algorithm. The 38 atomic Cu-Au-Pd clusters are composed of five folded, six folded and truncated octahedron structures, and the atomic composition ratio affects the structure types of the clusters. The Cu-Au-Pd clusters of 55 atoms all have complete icosahedron structure, and the sequence parameters show that the Cu,Au and Pd atoms are stratified obviously. For the 147-atom Cu_ (12) Au_ (93) Pd_ (42) cluster with complete icosahedron, the inner layer and the second outer layer of Au, are occupied by 12 Cu atoms and 42 Pd atoms, respectively, and the outermost layer is occupied by 92 Au atoms. By means of atomic radius and surface energy, the distribution of Cu,Pd and Au atoms in the inner layer, the second outer layer and the outermost layer are analyzed respectively.
【作者單位】： 安慶師范大學(xué)化學(xué)化工學(xué)院;安慶師范大學(xué)光電磁功能材料安徽省重點(diǎn)實(shí)驗(yàn)室;
【基金】：安徽高校自然科學(xué)研究項(xiàng)目重點(diǎn)項(xiàng)目(批準(zhǔn)號:KJ2017A349)資助的課題~~
【分類號】：O469
，
本文編號：2314710
[Abstract]:Ternary alloy clusters with special catalytic, magnetic and chemical activity have become a hot topic in basic science. The determination of its stable structure is an important prerequisite for studying the properties of clusters. For the large size Cu-Au-Pd cluster structure optimization, a kernel construction method is proposed to improve the efficiency of the adaptive immune optimization algorithm (AIOA-IC algorithm). The multibody Gupta potential function based on the second moment approximation of the tight-binding potential is used to describe the interaction between the atoms of ternary alloy clusters. In order to test the efficiency of the algorithm, the stable structure of Ag-Pd-Pt clusters with atomic number of 60 is optimized. The results show that the potential energy of the new structure is lower than that of the cluster structure reported in the literature. Therefore, the AIOA-IC algorithm has a stronger potential energy surface search ability. The stable structures of 38 and 55 atomic Cu-Au-Pd clusters are studied by using this algorithm. The 38 atomic Cu-Au-Pd clusters are composed of five folded, six folded and truncated octahedron structures, and the atomic composition ratio affects the structure types of the clusters. The Cu-Au-Pd clusters of 55 atoms all have complete icosahedron structure, and the sequence parameters show that the Cu,Au and Pd atoms are stratified obviously. For the 147-atom Cu_ (12) Au_ (93) Pd_ (42) cluster with complete icosahedron, the inner layer and the second outer layer of Au, are occupied by 12 Cu atoms and 42 Pd atoms, respectively, and the outermost layer is occupied by 92 Au atoms. By means of atomic radius and surface energy, the distribution of Cu,Pd and Au atoms in the inner layer, the second outer layer and the outermost layer are analyzed respectively.
【作者單位】： 安慶師范大學(xué)化學(xué)化工學(xué)院;安慶師范大學(xué)光電磁功能材料安徽省重點(diǎn)實(shí)驗(yàn)室;
【基金】：安徽高校自然科學(xué)研究項(xiàng)目重點(diǎn)項(xiàng)目(批準(zhǔn)號:KJ2017A349)資助的課題~~
【分類號】：O469
，
本文編號：2314710
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