scholarly journals Decoding chemical information from vibrational spectroscopy data: Local vibrational mode theory

2020 ◽  
Vol 10 (5) ◽  
Author(s):  
Elfi Kraka ◽  
Wenli Zou ◽  
Yunwen Tao
Keyword(s):  
Vibrational Spectroscopy ◽  
Vibrational Mode ◽  
Chemical Information ◽  
Spectroscopy Data ◽  
Mode Theory ◽  
Local Vibrational Mode

scholarly journals In Situ Assessment of Intrinsic Strength of X-I⋯OA-Type Halogen Bonds in Molecular Crystals with Periodic Local Vibrational Mode Theory

Molecules ◽  
2020 ◽  
Vol 25 (7) ◽  
pp. 1589 ◽  
Author(s):  
Yunwen Tao ◽  
Yue Qiu ◽  
Wenli Zou ◽  
Sadisha Nanayakkara ◽  
Seth Yannacone ◽  
...  
Keyword(s):  
Bond Strength ◽  
Vibrational Mode ◽  
Halogen Bond ◽  
Molecular Crystals ◽  
Halogen Bonding ◽  
Halogen Bonds ◽  
Mode Theory ◽  
Local Vibrational Mode ◽  
Intrinsic Strength

Periodic local vibrational modes were calculated with the rev-vdW-DF2 density functional to quantify the intrinsic strength of the X-I⋯OA-type halogen bonding (X = I or Cl; OA: carbonyl, ether and N-oxide groups) in 32 model systems originating from 20 molecular crystals. We found that the halogen bonding between the donor dihalogen X-I and the wide collection of acceptor molecules OA features considerable variations of the local stretching force constants (0.1–0.8 mdyn/Å) for I⋯O halogen bonds, demonstrating its powerful tunability in bond strength. Strong correlations between bond length and local stretching force constant were observed in crystals for both the donor X-I bonds and I⋯O halogen bonds, extending for the first time the generalized Badger’s rule to crystals. It is demonstrated that the halogen atom X controlling the electrostatic attraction between the σ -hole on atom I and the acceptor atom O dominates the intrinsic strength of I⋯O halogen bonds. Different oxygen-containing acceptor molecules OA and even subtle changes induced by substituents can tweak the n → σ ∗ (X-I) charge transfer character, which is the second important factor determining the I⋯O bond strength. In addition, the presence of the second halogen bond with atom X of the donor X-I bond in crystals can substantially weaken the target I⋯O halogen bond. In summary, this study performing the in situ measurement of halogen bonding strength in crystalline structures demonstrates the vast potential of the periodic local vibrational mode theory for characterizing and understanding non-covalent interactions in materials.

Trivacancy-oxygen complex in silicon: Local vibrational mode characterization

2009 ◽  
Vol 404 (23-24) ◽  
pp. 4568-4571
Author(s):  
L.I. Murin ◽  
B.G. Svensson ◽  
J.L. Lindström ◽  
V.P. Markevich ◽  
C.A. Londos
Keyword(s):  
Vibrational Mode ◽  
Local Vibrational Mode ◽  
Oxygen Complex

Quantitative assessment of Be acceptors in GaAs by local vibrational mode spectroscopy

1991 ◽  
Vol 69 (2) ◽  
pp. 971-974 ◽  
Author(s):  
J. Wagner ◽  
M. Maier ◽  
R. Murray ◽  
R. C. Newman ◽  
R. B. Beall ◽  
...  
Keyword(s):  
Quantitative Assessment ◽  
Vibrational Mode ◽  
Local Vibrational Mode ◽  
Mode Spectroscopy

scholarly journals Ronald Charles Newman FInstP. 10 December 1931 — 30 July 2014

2015 ◽  
Vol 62 ◽  
pp. 447-459
Author(s):  
Bruce A. Joyce
Keyword(s):  
Gallium Arsenide ◽  
Integrated Circuits ◽  
Epitaxial Growth ◽  
Vibrational Mode ◽  
Fundamental Importance ◽  
Local Vibrational Mode ◽  
Mode Spectroscopy ◽  
And Diffusion

Ronald Charles (Ron) Newman was one of the most versatile semiconductor physicists of his generation and is distinguished for his work in several different areas, most notably epitaxial growth and the behaviour of impurities and dopants in a range of device-related materials, mainly silicon and gallium arsenide. His most significant contributions came from the application of local vibrational-mode spectroscopy to studies of the segregation and diffusion of oxygen and hydrogen in silicon. The results were of fundamental importance in the fabrication of integrated circuits.

Enhanced formation of thermal donors in irradiated germanium: Local vibrational mode spectroscopy

1999 ◽  
Vol 33 (11) ◽  
pp. 1163-1165 ◽  
Author(s):  
A. A. Klechko ◽  
V. V. Litvinov ◽  
V. P. Markevich ◽  
L. I. Murin
Keyword(s):  
Vibrational Mode ◽  
Local Vibrational Mode ◽  
Mode Spectroscopy
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