Modulating Bond Lengths via Backdonation: A First-Principles Investigation of a Quinonoid Zwitterion Adsorbed to Coinage Metal Surfaces

2016 ◽  
Vol 120 (12) ◽  
pp. 6633-6641 ◽  
Author(s):  
Scott Simpson ◽  
James Hooper ◽  
Daniel P. Miller ◽  
Donna A. Kunkel ◽  
Axel Enders ◽  
...  
Keyword(s):  
First Principles ◽  
Metal Surfaces ◽  
Coinage Metal ◽  
Bond Lengths

scholarly journals Complex magnetism of iron monolayers on hexagonal transition metal surfaces from first principles

2009 ◽  
Vol 79 (9) ◽  
Author(s):  
B. Hardrat ◽  
A. Al-Zubi ◽  
P. Ferriani ◽  
S. Blügel ◽  
G. Bihlmayer ◽  
...  
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Surfaces ◽  
Transition Metal Surfaces

Trends in water-promoted oxygen dissociation on the transition metal surfaces from first principles

2017 ◽  
Vol 19 (3) ◽  
pp. 2364-2371 ◽  
Author(s):  
Ming Yan ◽  
Zheng-Qing Huang ◽  
Yu Zhang ◽  
Chun-Ran Chang
Keyword(s):  
Transition Metal ◽  
First Principles ◽  
Metal Surfaces ◽  
Oxygen Dissociation ◽  
Transition Metal Surfaces

The trend of O2 dissociation on the nine transition metal surfaces and the promotional role of water were systematically investigated.

scholarly journals Depth-dependent dynamics of liquid metal surfaces with first principles simulations

2020 ◽  
Vol 198 ◽  
pp. 281-289
Author(s):  
Beatriz G. del Rio ◽  
Luis E. González
Keyword(s):  
Liquid Metal ◽  
First Principles ◽  
Metal Surfaces

First-principles exploration of the versatile configurations at an alkynyl-protected coinage metal(111) interface

Nanoscale ◽  
2021 ◽  
Author(s):  
Fang Sun ◽  
Qing Tang
Keyword(s):  
First Principles ◽  
Coinage Metal ◽  
Metal Sensitivity

An alkynyl-induced interface shows strong metal sensitivity, where a staple motif dominates for the alkynyl/Au interface, while a bridge motif is preferred for the alkynyl/Ag(Cu) interface.

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