Scandium carbides/cyanides in the boron cage: computational prediction of X@B80(X = Sc2C2, Sc3C2, Sc3CN and Sc3C2CN)

Jin, Peng; Liu, Chang; Hou, Qinghua; Li, Lanlan; Tang, Chengchun; Chen, Zhongfang

doi:10.1039/c6cp02884e

Cited by 11 publications

(6 citation statements)

References 127 publications

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“…This has been demonstrated by the high binding energy for La 2 @B 80 (6.713 eV) and Sc 3 N@B 80 (22.319 eV), appreciable HOMO−LUMO gap of 1.32 eV for La 2 @B 80 and 1.53 eV for Sc 3 N@B 80 , as well as high VIPs for La 2 @B 80 (6.14 eV) and Sc 3 N@B 80 (6.40 eV), computed at the B3LYP/ 6-31G(d), LanL2DZ level of theory. 294 For the guest clusters containing p-block elements such as Sc 3 C 2 CN 296 and P 4 N 4 , 298 strong bonding interaction between the encaged cluster and the boron cage has been found. The above discussed large endohedral borospherenes are yet to be realized in a laboratory.…”

Section: Endohedrally Doped Carbon and Boron Fullerene Cagesmentioning

confidence: 96%

“…Even though the hollow B 80 cage is less stable than the more compact core-shell structures, endohedral doping of an atom or a group of atoms such as Sc 3 or Sc 3 N inside the B 80 cage improves its stability to energetically prevail over the core-shell structures . There have been many DFT studies on endohedral doping of the B 80 cage by a variety of guest species, such as Fe, Co, Ni, , and Be atoms, La 2 , Y 2 , and Sc 2 dimers, Sc 3 trimer, Sc 3 N, Sc 2 C 2 , Sc 3 C 2 , Sc 3 CN, and Sc 3 C 2 CN, M 3 N and M 2 C 2 (M = Sc, La), P 2 N 2 and P 4 N 4 clusters, as well as B@Co 12 and Co 13 clusters . Generally speaking, incorporation of most of these species into B 80 borospherene is exothermic.…”

Section: Endohedrally Doped Carbon and Boron Fullerene Cagesmentioning

confidence: 99%

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Endohedrally Doped Cage Clusters

2020

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The discovery of carbon fullerene cages and their solids opened a new avenue to build materials from stable cage clusters as “artificial atoms” or “superatoms” instead of atoms. However, cage clusters of other elements are generally not stable. In 2001, ab initio calculations showed that endohedral doping of Zr and Ti atoms leads to highly stable Zr@Si16 fullerene and Ti@Si16 Frank–Kasper polyhedral clusters with large HOMO–LUMO gaps. In 2002, Zr@Ge16 was shown to form a Frank–Kasper polyhedron, suggesting the possibility of designing novel clusters by tuning endohedral and cage atoms. These results were subsequently confirmed from experiments. In the past nearly two decades, many experimental and theoretical studies have been carried out on different clusters, and many very stable cage clusters with possibly high abundance have been found by endohedral doping. Indeed in 2017, Ta@Si16 and Ti@Si16 cage clusters have been synthesized in bulk quantity of about 100 mg using a dry-chemistry method, giving rise to a new hope of developing cluster-based materials in macroscopic quantity besides the well-known C60 fullerene solid. Also, wet-chemistry methods have been used to synthesize endohedrally doped clusters as well as ligated clusters and their solids, which auger well for the development of novel nanostructured materials using atomically precise clusters with unique properties. In this comprehensive review, we present results of many such developments in this fast-growing field including (i) endohedrally doped Al, Ga, and In clusters, (ii) small endohedral carbon fullerene cages with ≤ 28 carbon atoms, (iii) metal doped boron cages, (iv) endohedrally doped cages of group 14 elements (Si, Ge, Sn, and Pb), (v) coinage metal (Cu, Ag, Au) cages doped with a transition metal atom as well as their ligated clusters and crystals, (vi) endohedrally doped cages of compound semiconductors, and (vii) multilayer Matryoshka cages and core–shell structures. In a large number of cases, we have performed ab initio calculations to present updated results of the most stable atomic structures and fundamental electronic properties of the endohedrally doped cage clusters. We discuss electronic, magnetic, optical, and catalytic properties in order to shed light on their potential applications. The stability of the doped cage clusters has been correlated to the concept of filling the electronic shells for superatoms such as within a spherical potential model and also using various electron counting rules including Wade–Mingos rules, systems with 18 and 32 electrons, and the spherical aromaticity rule. We also discuss cluster–cluster interaction in cluster dimers and assemblies of some of the promising doped cage clusters in different dimensions. Finally, we give a perspective of this field with a bright future.

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Section: Endohedrally Doped Carbon and Boron Fullerene Cagesmentioning

confidence: 96%

Section: Endohedrally Doped Carbon and Boron Fullerene Cagesmentioning

confidence: 99%

Endohedrally Doped Cage Clusters

2020

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“…At the same time, for most of the CCMFs, the cyclic voltammetry (CV) plots show one or two reversible oxidative steps, such as Er‐based CCMFs [60] (Figure 10) and Lu‐based CCMFs [39] (Figure 11). This phenomenon reveals that there is a relative chemical stability of the cationic species in solution.…”

Section: Electrochemical and Chemical Propertiesmentioning

confidence: 99%

Stabilities, Geometries, Electronic Structures, and Conversion Rules of Carbide Cluster Metallofullerenes

Zhang

et al. 2022

The Chemical Record

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Since the discovery of the first carbide cluster metallofullerene (CCMF) Sc 2 C 2 @C 84 in 2001, CCMFs have attracted great concerns with variable structures and fascinating characteristics. To date, there are hundreds of studies on CCMFs. Crystallography studies on CCMFs are carried out by single-crystal X-ray diffraction. Theoretical calculations can also be used to study CCMFs in detail without being limited by low experimental yields. This review analyzes the stability of CCMFs reported previously, and indicates that the C 2 unit contributes a lot to their stability. At the same time, the relationship between the structures of inner carbide cluster and cage size is systematically discussed, and the four-electron transfer always occurs. Furthermore, the possible transformation rule between di-EMFs and CCMFs is indicated. Finally, an outlook regarding the future developments and applications of CCMFs is presented.

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“…Thus, minimizing sedation may be beneficial, and understanding contexts where this benefit is maximized will be important. Moreover, while early mobilization may appear promising [ 153 ], the evidence supporting mobilization to improve function in those with ICUAW remains poor [ 154 ]. Short-term physical outcomes appear to be more positively impacted by mobilization compared to long-term outcomes.…”

Section: Mechanisms and The Potential For Intervention During And mentioning

confidence: 99%

Intensive Care Unit-Acquired Weakness: Not Just Another Muscle Atrophying Condition

Lad

Saumur

Herridge

et al. 2020

IJMS

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Intensive care unit-acquired weakness (ICUAW) occurs in critically ill patients stemming from the critical illness itself, and results in sustained disability long after the ICU stay. Weakness can be attributed to muscle wasting, impaired contractility, neuropathy, and major pathways associated with muscle protein degradation such as the ubiquitin proteasome system and dysregulated autophagy. Furthermore, it is characterized by the preferential loss of myosin, a distinct feature of the condition. While many risk factors for ICUAW have been identified, effective interventions to offset these changes remain elusive. In addition, our understanding of the mechanisms underlying the long-term, sustained weakness observed in a subset of patients after discharge is minimal. Herein, we discuss the various proposed pathways involved in the pathophysiology of ICUAW, with a focus on the mechanisms underpinning skeletal muscle wasting and impaired contractility, and the animal models used to study them. Furthermore, we will explore the contributions of inflammation, steroid use, and paralysis to the development of ICUAW and how it pertains to those with the corona virus disease of 2019 (COVID-19). We then elaborate on interventions tested as a means to offset these decrements in muscle function that occur as a result of critical illness, and we propose new strategies to explore the molecular mechanisms of ICUAW, including serum-related biomarkers and 3D human skeletal muscle culture models.

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Scandium carbides/cyanides in the boron cage: computational prediction of X@B₈₀(X = Sc₂C₂, Sc₃C₂, Sc₃CN and Sc₃C₂CN)

Cited by 11 publications

References 127 publications

Endohedrally Doped Cage Clusters

Endohedrally Doped Cage Clusters

Stabilities, Geometries, Electronic Structures, and Conversion Rules of Carbide Cluster Metallofullerenes

Intensive Care Unit-Acquired Weakness: Not Just Another Muscle Atrophying Condition

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