Investigation of Silver-Containing Layered Materials and Their Interactions with Primary Amines Using Solid-State109Ag and15N NMR Spectroscopy and First Principles Calculations

2008 ◽  
Vol 47 (23) ◽  
pp. 11245-11256 ◽  
Author(s):  
Hiyam Hamaed ◽  
Andy Y. H. Lo ◽  
Leslie J. May ◽  
Jared M. Taylor ◽  
George H. Shimizu ◽  
...  
Keyword(s):  
Nmr Spectroscopy ◽  
First Principles ◽  
Layered Materials ◽  
Primary Amines ◽  
First Principles Calculations

scholarly journals Combining solid-state NMR spectroscopy with first-principles calculations – a guide to NMR crystallography

2016 ◽  
Vol 52 (45) ◽  
pp. 7186-7204 ◽  
Author(s):  
Sharon E. Ashbrook ◽  
David McKay
Keyword(s):  
Solid State ◽  
Nmr Spectroscopy ◽  
Dft Calculations ◽  
First Principles ◽  
Solid State Nmr ◽  
Nmr Spectra ◽  
First Principles Calculations ◽  
Recent Developments ◽  
Future Potential ◽  
Nmr Crystallography

DFT calculations are an important tool in assigning and interpreting NMR spectra of solids: we discuss recent developments and their future potential in the context of NMR crystallography.

Mechanical, thermal transport, electronic and photocatalytic properties of penta-PdPS, -PdPSe and -PdPTe monolayers explored by first-principles calculations

2021 ◽  
Author(s):  
Bohayra Mortazavi ◽  
Masoud Shahrokhi ◽  
Xiaoying Zhuang ◽  
Alexander V. Shapeev ◽  
Timon Rabczuk
Keyword(s):  
First Principles ◽  
Thermal Transport ◽  
2D Materials ◽  
Layered Materials ◽  
Photocatalytic Properties ◽  
Two Dimensional ◽  
First Principles Calculations

In the latest experimental advances in the field of two-dimensional (2D) materials, penta-PdPS and penta-PdPSe layered materials have been fabricated. In this work, we conduct first-principles calculations to explore the...

First-Principles Study on the Electronic Structure of Bulk and Single-Layer Boehmite

NANO ◽  
2018 ◽  
Vol 13 (12) ◽  
pp. 1850138
Author(s):  
Seungwook Son ◽  
Dongwook Kim ◽  
Sutassana Na-Phattalung ◽  
Jisoon Ihm
Keyword(s):  
Hydrogen Bonding ◽  
First Principles ◽  
Single Layer ◽  
Layered Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
Promising Candidate ◽  
Electronic Band ◽  
2D Layered Materials ◽  
Electronic Band Structures

Two-dimensional (2D) or layered materials have a great potential for applications in energy storage, catalysis, optoelectronics and gas separation. Fabricating novel 2D or quasi-2D layered materials composed of relatively abundant and inexpensive atomic species is an important issue for practical usage in industry. Here, we suggest the layer-structured AlOOH (Boehmite) as a promising candidate for such applications. Boehmite is a well-known layer-structured material and a single-layer can be exfoliated from the bulk boehmite by breaking the interlayer hydrogen bonding. We study atomic and electronic band structures of both bulk and single-layer boehmite, and also obtain the single-layer exfoliation energy using first-principles calculations.

Probing the surface structure of hydroxyapatite using NMR spectroscopy and first principles calculations

2008 ◽  
Vol 10 (4) ◽  
pp. 600-606 ◽  
Author(s):  
Helen Chappell ◽  
Melinda Duer ◽  
Nicholas Groom ◽  
Chris Pickard ◽  
Paul Bristowe
Keyword(s):  
Nmr Spectroscopy ◽  
Surface Structure ◽  
First Principles ◽  
First Principles Calculations

First-Principles Calculations of Potassium Amidoborane KNH2BH3: Structure and 39K NMR Spectroscopy

2012 ◽  
Vol 116 (39) ◽  
pp. 20666-20672 ◽  
Author(s):  
Keiji Shimoda ◽  
Aki Yamane ◽  
Takayuki Ichikawa ◽  
Yoshitsugu Kojima
Keyword(s):  
Nmr Spectroscopy ◽  
First Principles ◽  
First Principles Calculations

scholarly journals Niobium oxide dihalides NbOX2: a new family of two-dimensional van der Waals layered materials with intrinsic ferroelectricity and antiferroelectricity

2019 ◽  
Vol 4 (5) ◽  
pp. 1113-1123 ◽  
Author(s):  
Yinglu Jia ◽  
Min Zhao ◽  
Gaoyang Gou ◽  
Xiao Cheng Zeng ◽  
Ju Li
Keyword(s):  
First Principles ◽  
Niobium Oxide ◽  
Van Der Waals ◽  
Layered Materials ◽  
Two Dimensional ◽  
First Principles Calculations ◽  
New Family ◽  
Ferroelectricity And Antiferroelectricity

A new group of two-dimensional layered materials with intrinsic ferroelectricity and antiferroelectricity are identified through first-principles calculations.

Abnormal diffusion behaviors of Cu atoms in van der Waals layered material MoS2

2019 ◽  
Vol 7 (20) ◽  
pp. 6052-6058 ◽  
Author(s):  
Cai-Xin Zhang ◽  
Qianze Li ◽  
Li-Ming Tang ◽  
Kaike Yang ◽  
Jin Xiao ◽  
...  
Keyword(s):  
First Principles ◽  
Diffusion Rate ◽  
Van Der Waals ◽  
Layered Materials ◽  
Layered Material ◽  
First Principles Calculations ◽  
Theory Analysis ◽  
Metal Atoms ◽  
Diffusion Behaviors ◽  
Diffusion Properties

We investigated the diffusion properties of metal atoms in van der Waals layered materials using first-principles calculations combined with group theory analysis. We found that the diffusion rate of Cu in bulk MoS2 is much faster than other investigated metal atoms, whereas the diffusion rate of Cu in monolayer MoS2 is the slowest one among investigated systems.

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