Exploring the structure evolution and core/ligand structure patterns of a series of large sized thiolate-protected gold clusters Au145-3N(SR)60-2N (N = 1–8): a first principles study

Nanoscale ◽  
2018 ◽  
Vol 10 (8) ◽  
pp. 3918-3929 ◽  
Author(s):  
Pu Wang ◽  
Lin Xiong ◽  
Xiangxiang Sun ◽  
Zhongyun Ma ◽  
Yong Pei
Keyword(s):  
First Principles ◽  
Gold Clusters ◽  
Structure Evolution ◽  
Atomic Structures ◽  
Ligand Structure ◽  
First Principles Study ◽  
Structure Patterns

The atomic structures of many atomically precise nanosized ligand protected gold clusters have been resolved recently.

First-Principles Study of Nanofacet Formation on 4H-SiC(0001) Surface

2014 ◽  
Vol 778-780 ◽  
pp. 201-205
Author(s):  
Keisuke Sawada ◽  
Jun Ichi Iwata ◽  
Atsushi Oshiyama
Keyword(s):  
Surface Energy ◽  
Total Energy ◽  
First Principles ◽  
Atomic Layer ◽  
First Principles Calculations ◽  
Atomic Structures ◽  
First Principles Study ◽  
Energy Variation ◽  
The Difference ◽  
Facet Formation

We perform the first-principles calculations on the 4H-SiC(0001) surface and clarify the mechanism of the facet formation. We first identify atomic structures of single-, double- and quadribilayer steps and find that the single-bilayer (SB) step has the lowest total energy among these three step structures. Then, we reveal that the nanofacet consisting of SB steps is more energetically stable than the equally spaced SB step and the surface-energy variation caused by the difference of stacking sequences of the bi-atomic layer near the surface is an important factor of the facet formation.

First-principles study for the atomic structures and electronic properties of PbTiO3 oxygen-vacancies (001) surface

2007 ◽  
Vol 601 (23) ◽  
pp. 5412-5418 ◽  
Author(s):  
Meng-Qiu Cai ◽  
Chun-Hong Tang ◽  
Xin Tan ◽  
Hui-Qiu Deng ◽  
Wang-Yu Hu ◽  
...  
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Oxygen Vacancies ◽  
Atomic Structures ◽  
First Principles Study

The atomic structures and electronic properties of potassium-doped phenanthrene from a first-principles study

2016 ◽  
Vol 4 (48) ◽  
pp. 11566-11571 ◽  
Author(s):  
Xun-Wang Yan ◽  
Chunfang Zhang ◽  
Guohua Zhong ◽  
Dongwei Ma ◽  
Miao Gao
Keyword(s):  
Electronic Properties ◽  
First Principles ◽  
Dopant Concentration ◽  
Stable Structure ◽  
Atomic Structures ◽  
First Principles Study

A K2-A phase for potassium-doped phenanthrene: the most stable structure and optimum dopant concentration.

scholarly journals Origin of structural analogies and differences between the atomic structures of GeSe4 and GeS4 glasses: A first principles study

2015 ◽  
Vol 143 (3) ◽  
pp. 034504 ◽  
Author(s):  
Assil Bouzid ◽  
Sébastien Le Roux ◽  
Guido Ori ◽  
Mauro Boero ◽  
Carlo Massobrio
Keyword(s):  
First Principles ◽  
Atomic Structures ◽  
First Principles Study

First Principles Study of Al(100) Twisted Interfaces

2007 ◽  
Vol 129 ◽  
pp. 131-136 ◽  
Author(s):  
Robert Sot ◽  
Jacek Piechota
Keyword(s):  
Molecular Dynamics ◽  
Grain Growth ◽  
First Principles ◽  
Density Functional Calculations ◽  
Density Functional ◽  
Interface Energy ◽  
Orientation Dependence ◽  
Atomic Structures ◽  
First Principles Study

First principles density functional calculations have been performed for a number of Al(100) twisted interfaces with the purpose to investigate the most stable atomic structures. Orientation dependence of interface energy normalized to bulk is established and discussed. The obtained results can be used to model grain growth in molecular dynamics studies.

A first principles study of CO oxidation over gold clusters: The catalytic role of boron nitride support and water

2019 ◽  
Vol 471 ◽  
pp. 44-53 ◽  
Author(s):  
Shi-En Fu ◽  
Chen-Hao Yeh ◽  
Pin-Jun Lin ◽  
Santhanamoorthi Nachimuthu ◽  
Jyh-Chiang Jiang
Keyword(s):  
Boron Nitride ◽  
Co Oxidation ◽  
First Principles ◽  
Gold Clusters ◽  
First Principles Study ◽  
Catalytic Role
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