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Preamble from the Guest Editor of Special Issue DFT Quantum-Chemical Calculation of Metal Clusters

机译:来自特刊金属集群DFT量子化学计算的序言

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摘要

As known, the concept of “cluster” is collective and includes substances that are quite diverse in composition and chemical structure. According to the classic definition of this term, the author of which was one of the world’s largest experts in the field of coordination chemistry, Prof. F.A. Cotton, clusters are chemical compounds containing such metal atoms, which are fully or largely covalently bonded to each other, even if the compound contains additional nonmetal atoms that are part of any structural groups associated with metal atoms. Initially, this term referred almost exclusively to the coordination compounds of p-, d-, and f-elements, but over time, more and more new compounds were included in it, although it is worth noting that, in accordance with this definition, under this concept fall primarily those chemical compounds, which include only the atoms of metal elements. This term began to denote, in particular, such compounds as fullerenes and polynuclear compounds formed by boron atoms. Although the term “cluster” has become widely used relatively recently, the very concept of a small group of atoms, ions, or molecules is natural in chemistry, since it is connected with the formation of nuclei during crystallization or associates in a liquid. Owing to this circumstance, later, agglomerations of molecules of the same type were also attributed to clusters–this is how, e.g., “clusters of water molecules” appeared. At the present, the concept of “cluster” includes all chemical compounds that are intermediate between a molecule and a bulk solid with the most varied stoichiometric composition and geometric structure. In modern chemistry, clusters also include nanoparticles of an ordered structure with a given packing of atoms and a regular geometric shape. Moreover, the concept of “cluster” has now gone beyond the framework of chemical science and has found its application in completely different fields of science and technology, which are practically not connected with chemistry. Currently, an “extended” interpretation of this term meaning the combination of several homogeneous elements, which can be considered as an independent unit with certain properties, has become widespread. Examples of such a “synthetic” approach are the word combinations “star cluster” in astronomy, “computer cluster” in computer science, “tone cluster” in music, “cumulonimbus cluster” in meteorology, etc. In addition, although the author of these lines and concurrently Guest Editor of the Special Issue indicated above (see photo right) does not feel any joy about such an “extended” interpretation of the term “cluster,” it will hardly be possible to exclude it from general use. That is why, in the future, for greater certainty and accuracy, instead of the word “cluster,” the concept “metal cluster” will be used, which means any chemical substance where there is precisely a chemical metal–metal bond, regardless of what the nature of these metals is, whether they are the same or different, whether they are connected or not by chemical bonds with non-metals, etc. In addition, be that as it may, chemical compounds that fall under the abovementioned classical definition of “cluster” (i.e., containing at least one metal-metal chemical bond) are still of very significant interest, and this interest increases from year to year.
机译:众所周知,“聚类”的概念是集体,包括在组成和化学结构中具有相当多样化的物质。根据该术语的经典定义,作者是世界上最大的协调化学领域的专家之一,FA棉花,群集是含有这种金属原子的化学化合物,它们完全或基本上与各自共价键合其他,即使该化合物含有额外的非金属原子,其是与金属原子相关的任何结构基团的一部分。最初,该术语几乎完全由P-,D-和F元素的配位化合物提及,但随着时间的推移,其中包括越来越多的新化合物,尽管值得注意的是,按照本定义,在该概念下,主要落下那些化合物,其仅包括金属元素的原子。该术语尤其开始表示如硼原子形成的富勒烯和多核化合物。虽然最近术语“簇”已被广泛使用,但是一小组原子,离子或分子的概念在化学中是天然的,因为它在结晶或液体中形成核的形成。由于这种情况,后来,相同类型的分子的聚集也归因于簇 - 这是如何,例如“水分子簇”出现。目前,“簇”的概念包括所有化学化合物,这些化合物在分子和块状固体之间中间体,其具有多种化学计量组成和几何结构。在现代化学中,簇还包括有序结构的纳米颗粒,其具有给定的原子包装和规则的几何形状。此外,“集群”的概念现已超出化学科学框架,并发现其在完全不同的科学和技术领域中的应用,实际上没有与化学相关联。目前,对该术语的“延长”解释意味着几种均匀元素的组合,其可以被认为是具有某些性质的独立单元,已经普遍存在。这种“合成”方法的示例是在天文学中的“星团”中的“星形集群”,“计算机集群”在计算机科学中,“音乐集群”在音乐中,“Cumulonimbus集群”在气象学等中,虽然作者了这些行和同时的上述特殊问题的象限编辑器(参见照片右)对这术语“群集的”扩展“解释感到任何快乐,这几乎不会从一般使用中排除它。这就是为什么在将来,为了更大的确定性和准确性,而不是单词“聚集”,将使用概念“金属聚类”,这意味着任何化学金属金属键,无论如何无论它们是相同还是不同的,无论它们是相同还是不同的,无论是相同的,还是通过与非金属的化学键等所连接的。另外,如图所示,在上述古典定义下落下的化合物“簇”(即,含有至少一个金属 - 金属化学键)仍然具有非常显着的兴趣,并且这种利息从一年增加到。

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