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Doping of boron-based materials with transition metal atoms allows one to tune or modify the properties and structure of the materials. In this work, an extensive search for the global minima on potential energy surfaces of ScB<sub><i>n</i></sub> and ScB<sub><i>n</i></sub><sup>-</sup> clusters has been performed using the CALYPSO method. The structural evolution of scandium doped boron clusters of this range is found to proceed in three steps; namely, the formation of half-sandwich type structures is followed by the formation of drum-like structures with the Sc atom located at the center and terminates with the cage-like structures. It is also found that highly symmetrical geometric structures are more common for the smaller size range of 10 ≤ n ≤ 14. The neutral ScB<sub>13</sub> cluster is identified as magic on the basis of an analysis of relative stabilities in the ScB<sub><i>n</i></sub> series. Our analysis of chemical bonding has shown that the stability of this cluster is mainly due to the formation of several delocalized π-bonding molecular orbitals composed of Sc 3<i>d</i> and B 2<i>s</i> atomic orbitals. These bonds appear to be responsible for the enhanced stability of ScB<sub>13</sub> with respect to other Sc-doped boron clusters.
This article was published in the following journal.
Name: Journal of physics. Condensed matter : an Institute of Physics journal
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The techniques used to produce molecules exhibiting properties that conform to the demands of the experimenter. These techniques combine methods of generating structural changes with methods of selection. They are also used to examine proposed mechanisms of evolution under in vitro selection conditions.
A trace element with the atomic symbol B, atomic number 5, and atomic weight 10.81. Boron-10, an isotope of boron, is used as a neutron absorber in BORON NEUTRON CAPTURE THERAPY.
The interdisciplinary science that studies evolutionary biology, including the origin and evolution of the major elements required for life, their processing in the interstellar medium and in protostellar systems. This field also includes the study of chemical evolution and the subsequent interactions between evolving biota and planetary evolution as well as the field of biology that deals with the study of extraterrestrial life.
Nanometer-sized tubes composed of various substances including carbon (CARBON NANOTUBES), boron nitride, or nickel vanadate.
Inorganic or organic compounds that contain boron as an integral part of the molecule.