Bonding in doped gallium nanoclusters: Insights from regional DFT
Bonding in doped gallium nanoclusters: Insights from regional DFT
复制标题
掺杂镓纳米团簇中的键合：区域 DFT 的见解
DOI：
10.1016/j.commatsci.2016.01.008
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发表时间：
2016
影响因子：
3.3
通讯作者：
Akitomo Tachibana
中科院分区：
文献类型：
--
作者：
David J. Henry;Kazuhide Ichikawa;Hiroo Nozaki;Akitomo Tachibana
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The molecular nature (Ga2)nof gallium makes this an interesting metal to investigate for the development of novel nano-materials. However, establishment of a targeted approach to manipulating the properties of gallium clusters requires a detailed understanding of how doping affects the bonding in these species. In this study, the bonding of gallium nanoclusters has been investigated using electron deformation densities and Regional Density Functional Theory (RDFT). Bonding throughout Ga12X clusters is generally intermediate between covalent and metallic. However, the presence of Ga2subunits is clearly identified in clusters with endohedral dopants (Ga12X, X = Al, Si, P, Ga, Ge, As). Although there is evidence of Ga2subunits in exohedral doped clusters, localised bonding to the dopant generally leads to significant disruption to the cluster framework. Maps of electronic chemical potential provide understanding for the observed differences in regioselectivity for hydrogen adsorption.