A viable mechanism to form boron-bearing diamonds in deep Earth

Liu, Siyu; Lu, Wen‐Cheng; Zhang, Xiaoran; Song, Jing-Yan; Lu, Junfeng; Liu, Xiaobing; Wang, Yanchao; Chen, Changfeng

doi:10.1016/j.scib.2023.06.011

Cited by 6 publications

(1 citation statement)

References 49 publications

Supporting

Mentioning

Contrasting

Order By: Relevance

“…For AuB n − (n = 10-20) clusters, we realized the structure search for the ground state structure in two steps. First, we perform an extensive structure search for AuB n − (n = 10-20) clusters using the CALYPSO structure prediction method [45][46][47][48][49]. This approach has been successfully applied to many cluster systems [16,18,[50][51][52][53], and the results are further experimentally validated.…”

Section: Methodsmentioning

confidence: 99%

Geometric and electronic properties of anionic precious metal gold doped boron clusters AuB _n ⁻ (n = 10–20)

Fu,

Chen,

Ding

et al. 2024

J. Phys. B: At. Mol. Opt. Phys.

View full text Add to dashboard Cite

Recently, the Au-B covalent bonds in gold doped boron clusters has attracted great attention. However, there are fewer theoretical reports on exploration their ground state structures and stabilities, especially for The medium sizes. Here, we study the structural evolution and electronic properties of the anionic Au doped boron clusters with medium sizes of n from 10 to 20 using the unbiased cluster structural searches combined with density functional theory (DFT) calculations. The results reveal that the quasi-planar AuB18 - (1A, C1) cluster shows excellent stability and a large vertical separation energy (VDE) of 4.25 eV. The good consistency between the computationally simulated photoelectron spectra and the experimental spectra strongly supports the correctness of our low-lying structures. Further bonding analyses show that the well-stabilized aromatic AuB18 - cluster is due to the active σ interactions between Au atom (6s orbitals) and B units (2p orbitals), as well as the large number of σ-bonds in the B18 - moiety with π-aromaticity. These findings enriched the family of Au-B alloy clusters and metal-doped boron-based aromatic clusters, which provide valuable information for the experimental characterization and preparation of boron-rich alloy nanoclusters in the future.

show abstract

Section: Methodsmentioning

confidence: 99%

Geometric and electronic properties of anionic precious metal gold doped boron clusters AuB _n ⁻ (n = 10–20)

Fu,

Chen,

Ding

et al. 2024

J. Phys. B: At. Mol. Opt. Phys.

View full text Add to dashboard Cite

show abstract

Structural evolution and electronic properties of anionic plutonium-doped oxygen clusters

Jiang,

Fu,

Jin

et al. 2024

Chemical Physics Letters

View full text Add to dashboard Cite

Superconducting Electride Li₉S with a Transition Temperature above the McMillan Limit

Wu,

Li,

Zhang

et al. 2024

Inorg. Chem.

View full text Add to dashboard Cite

An electride, characterized by unique interstitial anionic electrons (IAEs), offers promising avenues for modulating its superconductivity. The pressure-dependent coupling between IAEs and orbital electrons significantly affects the superconducting transition temperature (T c ). However, existing research has predominantly concentrated on pressures within 300 GPa. To advance the understanding, we propose investigating the Li−S system under ultrahigh pressure to unveil novel electride superconductors. Five stable Li-rich electrides with diverse IAE topologies, including one Li 7 S, three Li 9 S, and one Li 12 S phases, are identified through structural search calculations. Among the Li 9 S phases, in the C2/c phase (600 GPa), the IAEs are connected to the S atomic extra-nuclear electrons with the unconventional d orbital attribute due to the extreme pressure, while two lowpressure R-3 (25 GPa) and C2/m (400 GPa) phases have interconnected IAEs. Due to its unique IAE attributes, C2/c Li 9 S exhibits the highest T c of 53.29 K at 600 GPa. Its superconductivity results from the coupling of the S d, Li p electrons, and IAEs with the low-frequency phonons associated with the attraction between IAEs and the Li−S framework. Our work enhances insights into IAEs within electrides and their role in facilitating superconductivity.

show abstract

A viable mechanism to form boron-bearing diamonds in deep Earth

Cited by 6 publications

References 49 publications

Geometric and electronic properties of anionic precious metal gold doped boron clusters AuB _n ⁻ (n = 10–20)

Geometric and electronic properties of anionic precious metal gold doped boron clusters AuB _n ⁻ (n = 10–20)

Structural evolution and electronic properties of anionic plutonium-doped oxygen clusters

Superconducting Electride Li₉S with a Transition Temperature above the McMillan Limit

Contact Info

Product

Resources

About

A viable mechanism to form boron-bearing diamonds in deep Earth

Cited by 6 publications

References 49 publications

Geometric and electronic properties of anionic precious metal gold doped boron clusters AuB n − (n = 10–20)

Geometric and electronic properties of anionic precious metal gold doped boron clusters AuB n − (n = 10–20)

Structural evolution and electronic properties of anionic plutonium-doped oxygen clusters

Superconducting Electride Li9S with a Transition Temperature above the McMillan Limit

Contact Info

Product

Resources

About

Geometric and electronic properties of anionic precious metal gold doped boron clusters AuB _n ⁻ (n = 10–20)

Geometric and electronic properties of anionic precious metal gold doped boron clusters AuB _n ⁻ (n = 10–20)

Superconducting Electride Li₉S with a Transition Temperature above the McMillan Limit