Theoretical Study on the Growth Behavior and Photoelectron Spectroscopy of Lanthanum-Doped Silicon Clusters LaSi
                
                n
                0/−
               (n = 6–20)

Chang, Yaqing; Liu, Yuming; Li, Suying; Yang, Jucai

doi:10.1007/s10876-019-01541-8

Cited by 14 publications

(15 citation statements)

References 54 publications

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“…Yang et al used ABCluster to study metal‐doped silicon clusters

MS i_{n}^{q}

( q = 0, − 1, n ≤ 20, M = Sc, Y, Ti, Zr, and some lanthanides) [91, 116, 208–220]. The computed photoelectron spectroscopies using GMs agree well with experimental ones.…”

Section: Applicationsmentioning

confidence: 84%

Global optimization of chemical cluster structures: Methods, applications, and challenges

Zhang

Glezakou

2020

Int J of Quantum Chemistry

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Chemical clusters are relevant to many applications in catalysis, separations, materials, and energy sciences. Experimentally, the structure of clusters is difficult to determine, but it is very important in understanding their chemistry and properties. Computational methods can be used to examine cluster structure, however finding the most stable structure is not simple, particularly as the cluster size increases. Global optimization techniques have long been used to tackle the problem of the most stable structure, but such approaches would have to look for a global minimum, while sampling local minima over the whole potential energy surface as well. In this review, the state‐of‐the‐art theory of global optimization theory is summarized. First, the definition, significance, relation to experiments, and a brief history of global optimization is presented. We then discuss, in more detail, three versatile global optimization methods: the basin hopping, the artificial bee colony algorithm, and the genetic algorithm. We close with some representative application examples of global optimization of clusters since 2016 and the challenges, open questions and opportunities in this field.

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“…Yang et al used ABCluster to study metal‐doped silicon clusters

MS i_{n}^{q}

( q = 0, − 1, n ≤ 20, M = Sc, Y, Ti, Zr, and some lanthanides) [91, 116, 208–220]. The computed photoelectron spectroscopies using GMs agree well with experimental ones.…”

Section: Applicationsmentioning

confidence: 84%

Global optimization of chemical cluster structures: Methods, applications, and challenges

Zhang

Glezakou

2020

Int J of Quantum Chemistry

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“…For example, the ground state structures of M@Si 16 (M = transition metal atom including RE metal atom) tend to be fullerene‐like configuration when radii of M are larger than 2.09 Å, but to be Frank‐Kasper (FK) motif when radii of M atom are less than or equal to 2.09 Å. That is, M@Si 16 for M = Y, La‐Lu, Zr, and Hf is fullerene‐like configuration, and that for M = Sc, Ti, and Ta is FK geometry …”

Section: Resultsmentioning

confidence: 99%

“…Second, the “substitutional structure” method was employed, in which a Tb atom was substituted for a Si atom in the most stable structure of Si n + 1 0/− . Third, geometry structures presented in the previous literatures were utilized. Then, all the low‐lying geometries were reoptimized at the B3LYP/BS‐II level (BS‐II: cc‐pVTZ for Si and Stuttgart RSC ECP for Tb).…”

Section: Computational Detailsmentioning

confidence: 99%

“…By simulating the experimental observations of photoelectron spectroscopy (PES) of RESi n − (RE = Tb, Ho, Lu, 6 ≤ n ≤ 20) and RESi n − (3 ≤ n ≤ 13, RE = Ho, Gd, Pr, Sm, Eu, Yb) clusters . Some theoretical investigations have been achieved, such as LaSi n ( n ≤ 21), PrSi n ( n ≤ 21), PMSi n ( n = 3‐10), SmSi n ( n ≤ 10), EuSi n ( n ≤ 13), GdSi n ( n ≤ 17), DySi n (3 ≤ n ≤ 10), HoSi n ( n ≤ 20), ErSi n ( n = 3‐10), TmSi n ( n = 3‐10), YbSi n ( n ≤ 13), LuSi n ( n ≤ 12), and TbSi n ( n = 2‐13) . The experimental observation and theoretical simulation results show that (a) PES of RESi n − species can be classified into three molds (A, B, and AB) according to their appearances .…”

Section: Introductionmentioning

confidence: 99%

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Structural stability and evolution of terbium‐doped silicon clusters and influence of 4f → 5d electronic transition mechanism on magnetism and appearance of photoelectron spectroscopy for TbSi_n^0/− (n = 6‐18) clusters

Yang

Cheng

2019

Int J of Quantum Chemistry

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The global minimal structures of terbium-doped Si clusters and their anions TbSi n 0/− (n = 6-18) are confirmed by employing the ABCluster unbiased global search technique combined with a B2PLYP double-hybrid density functional and comparing consistency of simulated and experimental photoelectron spectroscopy (PES). The results demonstrated that structural evolution patterns for neutral clusters prefer Tb-substitutional to Tb-encapsulated configuration starting from n = 16. While for the corresponding anionic clusters, the growth pattern adopts Tb-linked structures to encapsulated motif. The Natural Population Analysis revealed that the 4f electrons of Tb atom in TbSi n 0/− (n = 6-18) clusters participate in bonding. The way to participate in bonding is one 4f electron transition to 5d orbital ([Xe]6s 2 4f 9 ! [Xe]6s 2 4f 8 5d 1), which significantly affects the cluster's magnetism and appearance of PES. The total magnetic moments of neutral TbSi n and the corresponding anions maintain at 7 μB and 6 μB, respectively, which are larger than that of an isolated Tb atom. The HOMO-LUMO energy gap, relative stability, and chemical bonding analysis demonstrated that superatomic TbSi 16 − cluster is a magic cluster with fine thermodynamic and moderate chemical stability. K E Y W O R D S terbium-doped Si clusters, structural evolution patterns, cluster's magnetism 1 | INTRODUCTION Rare earth (RE) is known as the industrial "gold." RE-doped semiconductors such as silicon exhibits novel light electron magnetic and chemical properties and yields interesting features that are extremely useful in broad applications, from microelectronic industries to energy, materials, and chemical industries. For instance, erbium silicides are the excellent silicon-based photonic source: the light emitting diode, fiber amplifier, or device of the photomedicine. [1] NdFeB magnets are widely used in small size direct current motor, hard disks, mobile phones, battery-powered tools, and other electronic products. [2,3] RE silicides play a vital role in refining, desulfurization, neutralizing low-melting harmful impurities, and improving the properties of steels. [4] Terbium silicide is an ideal device, which has immeasurable potential in field emission cathode, hydrogen storage material, internal photoemission infrared detector, and so forth. It is also used in semiconductor industry as large-scale integrated circuits, Ohmic contacts, and rectifying contacts, owing to the interfaces of terbium and silicon have good lattice matching, sharp interfaces, low Schottky barrier heights, high conductivity, and excellent thermal stability. [5,6] Furthermore, terbium silicides can be formed by a self-assembly process, which is a powerful tool overcoming the miniaturization limit of traditional lithography-based fabrication methods of electronic devices like

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“…One example is that ABCluster was used to search the GMs of lanthanide (Ln) doped silicon cluster anions as large as LnSi 20 − , and the calculated photoelectron spectroscopy from these GMs agree well with the experimental ones. [21][22][23][24][25][26][27][28][29][30] Another example is that several authors searched the GMs of clusters consisting of atmosphere related molecules like water, ammonia, nitric acid, hydroxymethanesulfonic acid, sulfuric anhydride, and pentoxide−iodic acid. [31][32][33][34][35][36][37][38][39][40][41][42][43] Using GMs of different sizes, atmospheric cluster dynamics equations can be solved 44 and a lot of atmospheric chemical phenomena were successfully explained.…”

Section: Introductionmentioning

confidence: 99%

The Artificial Bee Colony Algorithm for Global Optimization of Nanosized Clusters

Zhang¹,

Glezakou²

2019

Preprint

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Global optimization of nanosized clusters is an important and fundamental problem in theoretical studies in many chemical fields, like catalysis, material, or energy chemistry, etc. In this paper, the powerful artificial bee colony (ABC) algorithm, which has been applied successfully in the global optimization of atomic and molecular clusters, has been developed for nanosized clusters of complex structures. The new ABC algorithm is applied to the global optimization of 4 systems of different chemical nature: gas phase Au55, ligated Au82+, graphene oxide and defected rutile-supported Au8, and cluster assemble [Co6Te8(PEt3)6][C60]𝑛. These clusters have sizes that lie between 1 to 3 nm and contain up to 1000 atoms, raising great challenges to the algorithm. Reliable global minima (GMs) are obtained for all cases, some of which are better than those reported in literature, indicating the excellent perfor-mance of the new ABC algorithm. These GMs provide chemically important insights into the systems. The new ABC algorithm has been coded into the latest version of ABCluster, making it a convenient and powerful tool for chemists from broad fields to rapidly carry out global optimizations of nanosized clusters.

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Theoretical Study on the Growth Behavior and Photoelectron Spectroscopy of Lanthanum-Doped Silicon Clusters LaSi n 0/− (n = 6–20)

Cited by 14 publications

References 54 publications

Global optimization of chemical cluster structures: Methods, applications, and challenges

Global optimization of chemical cluster structures: Methods, applications, and challenges

Structural stability and evolution of terbium‐doped silicon clusters and influence of 4f → 5d electronic transition mechanism on magnetism and appearance of photoelectron spectroscopy for TbSi_n^0/− (n = 6‐18) clusters

The Artificial Bee Colony Algorithm for Global Optimization of Nanosized Clusters

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Theoretical Study on the Growth Behavior and Photoelectron Spectroscopy of Lanthanum-Doped Silicon Clusters LaSi n 0/− (n = 6–20)

Cited by 14 publications

References 54 publications

Global optimization of chemical cluster structures: Methods, applications, and challenges

Global optimization of chemical cluster structures: Methods, applications, and challenges

Structural stability and evolution of terbium‐doped silicon clusters and influence of 4f → 5d electronic transition mechanism on magnetism and appearance of photoelectron spectroscopy for TbSin0/− (n = 6‐18) clusters

The Artificial Bee Colony Algorithm for Global Optimization of Nanosized Clusters

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Product

Resources

About

Structural stability and evolution of terbium‐doped silicon clusters and influence of 4f → 5d electronic transition mechanism on magnetism and appearance of photoelectron spectroscopy for TbSi_n^0/− (n = 6‐18) clusters