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Publikováno v:
The Journal of Chemical Physics. 152:174301
Boron can form strong bonds with transition metals in diatomic metal borides (MB), but the nature of the chemical bonding has not been well understood. Recently, a quadruple bond was discovered in Rh≣B, consisting of two σ bonds formed between the
Autor:
Johan Gustafson, Henrik Grönbeck, Mikhail Shipilin, Pär Olsson, Lindsay R. Merte, Florian Bertram, Edvin Lundgren, Chu Zhang
Publikováno v:
The journal of chemical physics 152(11), 114705 (1-9) (2020). doi:10.1063/1.5142558
The journal of chemical physics 152(11), 114705 (1-9) (2020). doi:10.1063/1.5142558
We have investigated the structure of an ultrathin iron oxide phase grown on Ag(100) using surface x-ray diffraction in combination with Hubbard-corrected densit
We have investigated the structure of an ultrathin iron oxide phase grown on Ag(100) using surface x-ray diffraction in combination with Hubbard-corrected densit
Autor:
G. G. Garifzianova, E. N. Frolova, M. Yu. Volkov, L. V. Bazan, A. N. Turanov, O. A. Turanova, Igor V. Ovchinnikov, L. G. Gafiyatullin
Publikováno v:
The Journal of Chemical Physics. 152:119902
Publikováno v:
The Journal of Chemical Physics. 152:084701
Density functional theory calculations are reported that elucidate the initial steps toward Au ad-island nucleation on c(2 × 2)-Cl covered Au(001) surfaces, which is relevant for Au electrodeposition in Cl− containing electrolytes. The atomic geom
Autor:
Samuel O. Odoh, Matthew J. Tucker, Farzaneh Chalyavi, Justin K Nguyen, Olajumoke Adeyiga, Edward E. Fenlon, Scott H. Brewer, Judith N Monzy, Andrew J. Schmitz, Julia M Weiner
Publikováno v:
J Chem Phys
Cyanamides (NCN) have been shown to have a larger transition dipole strength than cyano-probes. In addition, they have similar structural characteristics and vibrational lifetimes to the azido-group, suggesting their utility as infrared (IR) spectros
Autor:
Rui Shi, José A. Rodriguez, Mausumi Mahapatra, Ivan Orozco, Ning Rui, Sanjaya D. Senanayake, Jindong Kang
Publikováno v:
The Journal of Chemical Physics. 152:054702
Indium oxide has received attention as an exciting candidate for catalyzing the CO2 hydrogenation to methanol due to its high selectivity (>80%). Compared to the extent of research on the activity of indium oxide-based powder catalysts, very little i
Autor:
Caroline Chick Jarrold, Abbey J. McMahon, Carley N. Folluo, Ankur Gupta, Jarrett L. Mason, Krishnan Raghavachari
Publikováno v:
The Journal of Chemical Physics. 152:054301
Mixed-metal oxides have proven to be effective catalysts for the hydrogen evolution reaction, often outperforming either of the binary metal oxides. The reactivity of MnxMoOy− (x = 1, 2; y = 3, 4) clusters toward H2O was investigated via time-of-fl
Autor:
Joshua J. Choi, Daniel M. Pajerowski, Tianran Chen, Eric N. Holmgren, Depei Zhang, Qiang Zhang, Alexander Z. Chen, Guangyong Xu, Seunghun Lee, Xiao Hu, Mina Yoon
Publikováno v:
The Journal of Chemical Physics. 152:014703
The extended charge carrier lifetime in metal halide perovskites is responsible for their excellent optoelectronic properties. Recent studies indicate that the superb device performance in these materials is intimately related to the organic cation d
Publikováno v:
The Journal of Chemical Physics. 151:234701
A thorough study of the chemical bonding between intercalated copper and host lattice TiCh2 (Ch = S, Te) was performed. In order to separate the contributions of the copper, titanium, and chalcogen states into the electronic structure of the valence
Publikováno v:
The Journal of Chemical Physics. 151:224303
We present a combined anion photoelectron spectroscopic and quantum chemical investigation on the structures and bonding properties of CPt2−/0 and CPt2H−/0. The experimental vertical detachment energies of CPt2− and CPt2H− are measured to be