Article
Chemistry, Multidisciplinary
Katerina Vaxevani, Jingcheng Li, Stefano Trivini, Jon Ortuzar, Danilo Longo, Dongfei Wang, Jose Ignacio Pascual
Summary: The study shows that a proximity-induced superconducting gold film can sustain spin excitations of a FeTPP-Cl molecule for over 80 ns, which decreases with increasing film thickness. This suggests potential new routes for manipulating the spin lifetime of quantum spins on surfaces using proximitized gold electrodes.
Article
Chemistry, Multidisciplinary
Katerina Vaxevani, Jingcheng Li, Stefano Trivini, Jon Ortuzar, Danilo Longo, Dongfei Wang, Jose Ignacio Pascual
Summary: This study demonstrates that the use of proximitized superconducting gold film can prolong the spin excitation lifetime of FeTPP-Cl molecule to more than 80 ns. The research findings suggest that increasing film thickness and decreasing superconducting gap will reduce the spin lifetime.
Article
Chemistry, Physical
A. Garcia-Vela
Summary: The study investigates the nonadiabatic photodissociation dynamics of the CH3 (and CD3) radical from the 3p(z) and 3s Rydberg states using a one-dimensional wave packet model. While the calculated predissociation lifetimes are longer than experimental values, the model can qualitatively predict and explain fragmentation mechanisms observed experimentally. The research reveals a complex photodissociation dynamics of methyl involving different nonadiabatic couplings between electronic states.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Physics, Condensed Matter
Oliver MacLean, Si Yue Guo, Matthew Timm, John C. Polanyi
Summary: The electron-induced dissociation of chemisorbed HS was studied on a Si(111)-7 x 7 surface at 270 K. Two different H-atom migratory pathways were identified: 'short-range' (S-R) and 'long-range' (L-R). In L-R recoil, the higher translational energy of the recoiling H-atom caused it to 'bounce' off surface atoms and migrate long-range.
JOURNAL OF PHYSICS-CONDENSED MATTER
(2021)
Article
Chemistry, Physical
Dongmei Zhang, Yong Lu, Jie Wang, Chu Gong, Xuesen Hou, Xinxing Zhang, Jun Chen
Summary: This study re-examines the synthesis method of the cyclohexanehexone molecule, confirming its structure and chemical bonding through mass spectrometry and theoretical calculations. It provides a benchmark understanding of the historically elusive C6O6.
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2021)
Article
Optics
S. Kumar, D. Duflot, S. Hoffmann, N. C. Jones, P. Bolognesi, L. Carlini, R. Richter, L. Avaldi, M. J. Brunger, P. Limao-Vieira
Summary: In this study, gas-phase electronic states of 2,4,6-trichloroanisole (TCA) were investigated for the first time using synchrotron radiation for photoabsorption and photoelectron spectroscopy. The high-resolution vacuum ultraviolet photoabsorption spectrum was measured, electronic transitions were comprehensively reported, and the photolysis lifetime of TCA in the upper stratosphere was estimated using the measured absolute photoabsorption cross sections.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2021)
Article
Chemistry, Multidisciplinary
Sergey Y. Sarvadii, Andrey K. Gatin, Vasiliy A. Kharitonov, Nadezhda Dokhlikova, Sergey A. Ozerin, Maxim Grishin, Boris R. Shub
Summary: The study investigated the adsorption of CO on the surface of Cu-based nanoparticles under the presence of an external electric field. It was demonstrated that the size of the nanoparticle is a key factor affecting the adsorption process, particularly the strength of the local electric field close to the surface.
Article
Chemistry, Physical
Timothy R. Corkish, Christian T. Haakansson, Peter D. Watson, Hayden T. Robinson, Allan J. McKinley, Duncan A. Wild
Summary: The study presents the interaction between different solvated halide ions and aldehyde molecules, showing excellent agreement between experimental results and theoretical calculations.
Article
Physics, Multidisciplinary
M. Omidian, J. Brand, N. Neel, S. Crampin, J. Kroeger
Summary: Epitaxially grown Fe nanostructures on Pb(111) were studied using low-temperature scanning tunneling microscopy and spectroscopy. The Fe assemblies were categorized into two groups based on their electronic behavior near the Fermi energy. One group exhibited a metallic behavior with a wide energy gap of 0.7 eV that remained temperature-independent. These Fe islands lacked the superconductivity proximity effect in their interior. The other group displayed a metallic behavior at the Fermi level, with the substrate superconducting phase locally entering these islands, evidenced by sharp resonance at the Fermi energy indicating possible Andreev reflection at the magnet-superconductor interface.
NEW JOURNAL OF PHYSICS
(2023)
Article
Chemistry, Physical
Soumen Bhattacharyya, James F. Harrison
Summary: The theoretical investigation of the TiC molecule, consistent with recent experimental findings, reveals the complex bonding between Ti and C atoms involving double-pi and half-sigma bonds. The dipole moment and bonding of electronic states are significantly influenced by the 4s-4p occupation.
CHEMICAL PHYSICS LETTERS
(2021)
Article
Optics
P. A. S. Randi, S. Kumar, A. Lozana, M. H. F. Bettega, S. V. Hoffmann, N. C. Jones, A. Souza Barbosa, P. Limao-Vieira
Summary: The electronic state spectroscopy of 2-fluorotoluene in the gas phase was investigated for the first time using high-resolution vacuum ultraviolet photoabsorption experiments. Absolute cross-section measurements were obtained. Ab initio calculations were performed at two different levels of theory to assign valence, mix valence-Rydberg and Rydberg transitions. The photolysis lifetime of 2-fluorotoluene in the Earth's atmosphere was calculated using the measured absolute photoabsorption cross sections.
JOURNAL OF QUANTITATIVE SPECTROSCOPY & RADIATIVE TRANSFER
(2023)
Article
Physics, Multidisciplinary
Yang Huang, Michael Widom
Summary: This study investigates the vibrational entropy of a solid at finite temperature from the perspective of information theory. By using ab initio molecular dynamics simulations, the N-body distribution of atomic displacements at finite temperature is obtained, and the information-theoretic entropy is calculated. The results show good agreement with experimental values and the method is applicable to complex solids and cases where the quasiharmonic approximation fails.
Article
Chemistry, Inorganic & Nuclear
Khetpakorn Chakarawet, Mihail Atanasov, John E. Ellis, Wayne W. Lukens, Victor G. Young, Ruchira Chatterjee, Frank Neese, Jeffrey R. Long
Summary: The spin-vibronic coupling in paramagnetic molecules can lead to spin relaxation, which is detrimental to long spin lifetime. The increase in spin relaxation rate from vanadium to niobium to tantalum was experimentally observed in the isoelectronic and isostructural series of homoleptic zerovalent transition metal triad M(CNDipp)(6). Correlated electronic calculations and first principle spin-phonon computations provide support for the role of spin-orbit coupling in modulating spin-phonon relaxation.
INORGANIC CHEMISTRY
(2021)
Article
Chemistry, Multidisciplinary
Chao Li, Jan Homberg, Alexander Weismann, Richard Berndt
Summary: The study reveals that AlPc molecules lose their spin moment on superconducting Pb(100) but molecular magnetism can be restored by surrounding molecules. Unlike other molecules, AlPc molecules have similar magnetic moments and lead to unusually high conductance peaks.
Article
Chemistry, Multidisciplinary
Abhishek Grewal, Christopher C. Leon, Klaus Kuhnke, Klaus Kern, Olle Gunnarsson
Summary: We present scanning tunneling microscopy (STM) topographs of metal phthalocyanines (MPc) on a thin NaCl film adsorbed on an Au(111) substrate, showing that the STM pattern rotates with the molecular orientations. The STM topography obtained within the molecule's transport gap represents the structure of a one atom thick molecule. Our calculations indicate that the electronic states inside the transport gap can be accurately approximated by linear combinations of bound molecular orbitals (MOs), including not only the frontier orbitals but also energetically much lower MOs. These findings are crucial for understanding processes such as exciton creation induced by electron tunneling through the transport gap of a molecule.
Article
Chemistry, Multidisciplinary
Kelvin Anggara, Kai Huang, Lydie Leung, Avisek Chatterjee, Fang Cheng, John C. Polanyi
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2016)
Article
Chemistry, Physical
Kai Huang, Oliver MacLean, Si Yue Guo, Iain R. McNab, Zhanyu Ning, Chen-Guang Wang, Wei Ji, John C. Polanyi
Article
Multidisciplinary Sciences
Kelvin Anggara, Kai Huang, Lydie Leung, Avisek Chatterjee, Fang Cheng, John C. Polanyi
NATURE COMMUNICATIONS
(2016)
Article
Chemistry, Multidisciplinary
Oliver MacLean, Kai Huang, Lydie Leung, John C. Polanyi
JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
(2017)
Article
Chemistry, Physical
Chen-Guang Wang, Kai Huang, Wei Ji
JOURNAL OF CHEMICAL PHYSICS
(2014)
Article
Chemistry, Physical
Kai Huang, William S. Huxter, Chandra Veer Singh, Jun Nogami
JOURNAL OF PHYSICAL CHEMISTRY LETTERS
(2018)
Article
Chemistry, Physical
Si Yue Guo, Matthew J. Timm, Kai Huang, John C. Polanyi
JOURNAL OF PHYSICAL CHEMISTRY C
(2019)
Article
Chemistry, Multidisciplinary
Yusen Zheng, Alon Hoffman, Kai Huang
Summary: The study investigated the adsorption of nitrogen species on diamond surfaces using density functional theory simulations. It was found that the interactions between adsorbates varied with different coverages, and that hydrogenation of the substrate could lead to structural modifications of the adsorbed nitrogen species. Additionally, insights into surface bonding were provided through calculations of nitrogen species vibrations and surface carbon core-level shifts.
Article
Chemistry, Physical
Yusen Zheng, Mohan Kumar Kuntumalla, Mohammed Attrash, Alon Hoffman, Kai Huang
Summary: The study reveals the formation of two adsorption states of nitrogen species on the hydrogenated diamond surface, with one state converting to another upon annealing and desorbing into gaseous N2. It demonstrates the crucial role of surface hydrogenation in stabilizing nitrogen species adsorbed on diamond(001) under nitrogen plasma.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)
Article
Chemistry, Physical
Xiaohang Huang, Alon Hoffman, Kai Huang
Summary: In this study, the adsorption and migration of silver on different semiconductor surfaces were investigated using density functional theory. The results indicate that the size of silver species plays a crucial role in the adsorption and migration processes, with the emergence of quasi-covalent adsorbate-adsorbate interactions as the size increases, leading to anisotropic migration barriers.
JOURNAL OF PHYSICAL CHEMISTRY C
(2022)
Article
Chemistry, Physical
Mohan Kumar Kuntumalla, Yusen Zheng, Mohammed Attrash, Gilad Gani, Shaul Michaelson, Kai Huang, Alon Hoffman
Summary: This study investigates the physico-chemical properties of nitrided diamond surface through experimental and theoretical methods. The results indicate that the nitrogen coverage on the diamond surface is relatively low, and it desorbs at lower temperatures. Compared to the hydrogenated diamond surface, the nitrided surface exhibits an increased electron affinity and work function. The experimental observations also suggest that the damage to the diamond surface caused by the nitridation process is minimal.
APPLIED SURFACE SCIENCE
(2022)
Article
Chemistry, Physical
Kai Huang, Xiaohang Huang, Jun Nogami
Summary: The dynamics of submonolayered silver adsorption on Si(001) surface from 100 K to 230 K is characterized by three stages: initial formation of isolated silver aggregates, subsequent development of silver chains, and finally mobility and agglomeration into 2x2 Ag films on the silicon surface.
PHYSICAL CHEMISTRY CHEMICAL PHYSICS
(2021)
Article
Engineering, Electrical & Electronic
William S. Huxter, Kai Huang, Jun Nogami, Chandra Veer Singh
ACS APPLIED ELECTRONIC MATERIALS
(2019)
Article
Chemistry, Physical
Yusen Zheng, Mohan Kumar Kuntumalla, Mohammed Attrash, Alon Hoffman, Kai Huang
Summary: The adsorption and thermal evolution of nitrogen species on hydrogenated diamond(001) surface impacted by microwave N-2 plasma were studied using X-ray photoelectron spectroscopy, temperature-programmed desorption, and density functional theory simulations. The results showed the formation of two adsorption states of nitrogen species on the surface, leading to the loss of nitrogen species upon annealing up to 1000 degrees C. The surface hydrogenation played a crucial role in stabilizing nitrogen species adsorbed on diamond(001) by nitrogen plasma.
JOURNAL OF PHYSICAL CHEMISTRY C
(2021)