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Superatomic icosahedral-C_nB_12-n (n = 0, 1, 2) Stuffed mononuclear and binuclear borafullerene and borospherene nanoclusters with spherical aromaticity.

ABSTRACT: Boron and boron-based nanoclusters exhibit unique structural and bonding patterns in chemistry. Extensive density functional theory calculations performed in this work predict the mononuclear walnut-like C_i C₅₀B₅₄ (1) (C₂B₁₀@C₄₈B₄₄), C₁ C₅₀B₅₄ (2) (CB₁₁@C₄₉B₄₃), and S₁₀ C₅₀B₅₄ (3) (B₁₂@C₅₀B₄₂) which contain one icosahedral-C_nB_12-n core (n = 0, 1, 2) at the center following the Wade's skeletal electron counting rules and the approximately electron sufficient binuclear peanut-like C_s C₈₈B₇₈ (4) ((C₂B₁₀)_2</

SUBMITTER: Zhang M

PROVIDER: S-EPMC9672116 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature

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Dataset Information

Superatomic icosahedral-C_nB_12-n (n = 0, 1, 2) Stuffed mononuclear and binuclear borafullerene and borospherene nanoclusters with spherical aromaticity.

OmicsDI is part of the ELIXIR infrastructure

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Dataset Information

Superatomic icosahedral-CnB12-n (n = 0, 1, 2) Stuffed mononuclear and binuclear borafullerene and borospherene nanoclusters with spherical aromaticity.

OmicsDI is part of the ELIXIR infrastructure

Tweets

Superatomic icosahedral-C_nB_12-n (n = 0, 1, 2) Stuffed mononuclear and binuclear borafullerene and borospherene nanoclusters with spherical aromaticity.