In this article, we introduce Tsinghua Global Minimum （TGMin） as a new program for the global minimum searching of geometric structures of gas-phase or surface-supported atomic clusters, and the constrained basin-ho...In this article, we introduce Tsinghua Global Minimum （TGMin） as a new program for the global minimum searching of geometric structures of gas-phase or surface-supported atomic clusters, and the constrained basin-hopping （BH） algorithm implemented in this program. To improve the efficiency of the BH algorithm, several types of constraints are introduced to reduce the vast search space, including constraints on the random displacement step size, displacement of low-coordination atoms, and geometrical structure adjustment after displacement. The ultrafast shape-recognition （USR） algorithm and its variants are implemented to identify duplicate structures during the global minimum search. In addition to the Metropolis acceptance criterion, we also implemented a morphology-based constraint that confines the global minimum search to a specific type of morphology, such as planar or non-planar structures, which offers a strict divide-and-conquer strategy for the BH algorithm. These improvements are implemented in the TGMin program, which was developed over the past decade and has been used in a number of publications. We tested our TGMin program on global minimum structural searches for a number of metal and main-group clusters including C60, Au20 and B20 clusters. Over the past five years, the TGMin program has been used to determine the global minimum structures of a series of boron atomic clusters （such as [B26]^-, [B28]^-, [B30]^-, [B35]^-, [B36]^-, [B39]^-, [B40]^-, [MnB16]^-, [COB18]^-, [RhB18]^-, and [TaB20]^-）, metal-containing clusters Lin （n = 3-20）, Aug（CO）8^＋ and [Cr6O19]^2-. and the oxide-supported metal catalyst Au7/γ-Al2O3, as well as other isolated and surface-supported atomic clusters. In this article we present the major features of TGMin program and show that it is highly efficient at searching for global-minimum structures of atomic clusters in the gas phase and on various surface supports.展开更多
合金纳米团簇可以充分利用多种金属的协同效应来实现材料的多功能特性,因而备受关注.本文利用改进的Basin-Hopping Monte Carlo算法研究了不同尺寸和不同比例下的Fe-Pt二元合金团簇的结构稳定性.为证明初始结构相关性,引入了相似函数来...合金纳米团簇可以充分利用多种金属的协同效应来实现材料的多功能特性,因而备受关注.本文利用改进的Basin-Hopping Monte Carlo算法研究了不同尺寸和不同比例下的Fe-Pt二元合金团簇的结构稳定性.为证明初始结构相关性,引入了相似函数来分析合金团簇稳定结构与其对应的单金属团簇结构之间的相似性,并分析了Fe-Pt合金团簇在稳定结构下的元素分布.研究结果表明:对于N≤24的Fe-Pt含金团簇,其结构并没有随原子数的增长呈现出明显的形状变化.但是就原子分布而言,对于相同尺寸下不同比例的原子结构,Fe元素趋向于分布在外层,而Pt元素更趋向于分布在内层;对于相同比例不同尺寸的原子结构也得到了同样的结论,并且在Fe原子比例越大的情况下,这种趋向的分布越明显.此外,通过计算合金团簇与单一金属团簇的结构相似函数,发现N≤24的Fe-Pt合金团簇在吸收Fe单金属和Pt单金属基态结构的基础上,随着元素比例的变化,发生了不同于单金属基态结构的变化,并且不同比例结构差异较大.最后,通过计算Fe-Pt合金团簇能量的二阶有限差分值,在Fe-Pt表现出分离结构状态时找到了相对稳定度最好的稳定结构.展开更多
基金Acknowledgements The TGMin program was initially developed at Tsinghua University （China） as a part of the Ph.D. Dissertation （2012） of Y. F. Z. under the supervision of J. L. Y. F. Z. is financially supported by the National Key Research and Development Program of China （No. 2016YFB0201203） and National High-tech R＆D Program of China （No. 2015AA01A304）. X. C. and J. L. are supported by the National Basic Research Program of China （No. 2013CB834603） and the National Natural Science Foundation of China （Nos. 21433005, 91426302, 21521091, and 21590792）.
文摘In this article, we introduce Tsinghua Global Minimum （TGMin） as a new program for the global minimum searching of geometric structures of gas-phase or surface-supported atomic clusters, and the constrained basin-hopping （BH） algorithm implemented in this program. To improve the efficiency of the BH algorithm, several types of constraints are introduced to reduce the vast search space, including constraints on the random displacement step size, displacement of low-coordination atoms, and geometrical structure adjustment after displacement. The ultrafast shape-recognition （USR） algorithm and its variants are implemented to identify duplicate structures during the global minimum search. In addition to the Metropolis acceptance criterion, we also implemented a morphology-based constraint that confines the global minimum search to a specific type of morphology, such as planar or non-planar structures, which offers a strict divide-and-conquer strategy for the BH algorithm. These improvements are implemented in the TGMin program, which was developed over the past decade and has been used in a number of publications. We tested our TGMin program on global minimum structural searches for a number of metal and main-group clusters including C60, Au20 and B20 clusters. Over the past five years, the TGMin program has been used to determine the global minimum structures of a series of boron atomic clusters （such as [B26]^-, [B28]^-, [B30]^-, [B35]^-, [B36]^-, [B39]^-, [B40]^-, [MnB16]^-, [COB18]^-, [RhB18]^-, and [TaB20]^-）, metal-containing clusters Lin （n = 3-20）, Aug（CO）8^＋ and [Cr6O19]^2-. and the oxide-supported metal catalyst Au7/γ-Al2O3, as well as other isolated and surface-supported atomic clusters. In this article we present the major features of TGMin program and show that it is highly efficient at searching for global-minimum structures of atomic clusters in the gas phase and on various surface supports.
文摘合金纳米团簇可以充分利用多种金属的协同效应来实现材料的多功能特性,因而备受关注.本文利用改进的Basin-Hopping Monte Carlo算法研究了不同尺寸和不同比例下的Fe-Pt二元合金团簇的结构稳定性.为证明初始结构相关性,引入了相似函数来分析合金团簇稳定结构与其对应的单金属团簇结构之间的相似性,并分析了Fe-Pt合金团簇在稳定结构下的元素分布.研究结果表明:对于N≤24的Fe-Pt含金团簇,其结构并没有随原子数的增长呈现出明显的形状变化.但是就原子分布而言,对于相同尺寸下不同比例的原子结构,Fe元素趋向于分布在外层,而Pt元素更趋向于分布在内层;对于相同比例不同尺寸的原子结构也得到了同样的结论,并且在Fe原子比例越大的情况下,这种趋向的分布越明显.此外,通过计算合金团簇与单一金属团簇的结构相似函数,发现N≤24的Fe-Pt合金团簇在吸收Fe单金属和Pt单金属基态结构的基础上,随着元素比例的变化,发生了不同于单金属基态结构的变化,并且不同比例结构差异较大.最后,通过计算Fe-Pt合金团簇能量的二阶有限差分值,在Fe-Pt表现出分离结构状态时找到了相对稳定度最好的稳定结构.
