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• W2073224618 abstract "The article surveys computations of several hetero-fullerenes: B36N24, B36P24, Al36N24, Al36P24, and various BmNn (m + n ≠ 60). For m + n = 60 cases, the following stability order is predicted: B36N24 > B36P24 > Al36N24 > Al36P24. In addition to the pentagon-hexagon fullerene pattern, the square-hexagon route is considered as an alternative. The new pattern always requires six squares, while the number of hexagons increases linearly with the number of atoms. The route can produce species of similar or even higher stability compared to the conventional pentagon-hexagon approach. It has a unique significance for the BN clusters as it allows for a mutual compensation of the steric strain infour-membered rings by maximizing the number of the BN bonds (and suppressing BB and NN ones). On the other hand, the square/hexagon route does not produce a particular C60 stabilomer (as there is no compensation for the four-membered ring strain). Clusters purely based on boron are exemplified with B32 (Ih), which could be considered as a topological analogy of C60 owing to dual relationships. The species however is not a local energy minimum at the HF/STO-3G and HF/3-21G ab initio level. In the MNDO computations the cage relaxes into a D2d symmetry. Atomization heat is used in evaluation of its stability." @default.
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• W2073224618 date "1997-08-01" @default.
• W2073224618 modified "2023-10-16" @default.
• W2073224618 title "Computations of boron and boron-nitrogen cages" @default.
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• W2073224618 doi "https://doi.org/10.1016/s0965-9773(97)00196-7" @default.
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