J Phys Chem A
Department of Environmental and Municipal Engineering, North China University of Water Conservancy and Electric Power, Zhengzhou, 450011, China.
Published: June 2013
The geometrical and electronic structures of the electron-deficient dialuminum aurides Al2Aun(0/-) and hybrid boron-aluminum aurides BAlAun(0/-) (n = 1-3) are systematically investigated based on the density and wave function theories. Ab initio theoretical evidence strongly suggests that bridging gold atoms exist in the ground states of C2v Al2Au(-) ((3)B1), C2v Al2Au ((2)B1), C2v Al2Au2(-) ((2)A1), C2v Al2Au2 ((1)A1), Cs Al2Au3(-) ((1)A'), and D3h Al2Au3 ((2)A1), which prove to possess an Al-Au-Al τ bond. For BAlAun(0/-) (n = 1-3) mixed clusters, bridging B-Au-Al units only exist in Cs BAlAu3(-) ((1)A') and Cs BAlAu3 ((2)A'), whereas Cs BAlAu(-) ((3)A''), Cs BAlAu ((2)A''), Cs BAlAu2(-) ((2)A'), and Cs BAlAu2 ((1)A') do not possess a bridging gold, as demonstrated by the fact that B-Al and B-Au exhibit significantly stronger electronic interaction than Al-Au in the same clusters. Orbital analyses indicate that Au 6s contributes approximately 98%-99% to the Au-based orbital in these Al-Au-Al/B-Au-Al interactions, whereas Au 5d contributes 1%-2%. The adiabatic and vertical detachment energies of Al2Aun(-) (n = 1-3) are calculated to facilitate future experimental characterizations. The results obtained in this work establish an interesting τ bonding model (Al-Au-Al/B-Au-Al) for electron-deficient systems in which Au 6s plays a major factor.
Download full-text PDF |
Source |
---|---|
http://dx.doi.org/10.1021/jp4026656 | DOI Listing |
J Am Chem Soc
January 2025
Philipps-Universität Marburg, Fachbereich Chemie, Hans-Meerwein-Str. 4, 35032 Marburg, Germany.
Acenes are an important class of polycyclic aromatic hydrocarbons that have gained considerable attention from chemists, physicists, and material scientists, due to their exceptional potential for organic electronics. They serve as an ideal platform for studying the physical and chemical properties of sp carbon frameworks in the one-dimensional limit and also provide a fertile playground to explore magnetism in graphenic nanostructures due to their zigzag edge topology. While higher acenes up to tridecacene have been successfully generated by means of on-surface synthesis, it is imperative to extend their synthesis toward even longer homologues to comprehensively understand the evolution of their electronic ground state.
View Article and Find Full Text PDFMayo Clin Proc Digit Health
December 2024
Department Radiology, Stanford University, Stanford, CA.
Artificial intelligence (AI) and machine learning (ML) are driving innovation in biosciences and are already affecting key elements of medical scholarship and clinical care. Many schools of medicine are capitalizing on the promise of these new technologies by establishing academic units to catalyze and grow research and innovation in AI/ML. At Stanford University, we have developed a successful model for an AI/ML research center with support from academic leaders, clinical departments, extramural grants, and industry partners.
View Article and Find Full Text PDFClin Case Rep
January 2025
Cardiology Unit, Department of Internal Medicine College of Health Sciences, Addis Ababa University Addis Ababa Ethiopia.
Myocardial bridging is a common coronary anomaly. Although it is considered to be a benign condition, it can rarely be complicated by myocardial infarction. Clinicians should be suspicious of myocardial bridging as an etiology of myocardial infarction when other more common etiologies have been excluded.
View Article and Find Full Text PDFCNS Drugs
January 2025
New York State Psychiatric Institute, 1051 Riverside Drive, New York, NY, 10032, USA.
J Clin Med
January 2025
Cardiac Surgery Unit, Spedali Civili, University of Brescia, 25124 Brescia, Italy.
Heart failure (HF) remains a significant public health issue, with heart transplantation (HT) being the gold standard treatment for end-stage HF. The increasing use of mechanical circulatory support, particularly left ventricular assist devices (LVADs), as a bridge to transplant (BTT), presents new perspectives for increasingly complex clinical scenarios. This study aimed to compare long-term clinical outcomes in patients in heart failure with reduced ejection fraction (HFrEF) receiving an LVAD as BTT to those undergoing direct-to-transplant (DTT) without mechanical support, focusing on survival and post-transplant complications.
View Article and Find Full Text PDFEnter search terms and have AI summaries delivered each week - change queries or unsubscribe any time!
© LitMetric 2025. All rights reserved.