First-principles simulations on suspended coinage-metal nanotubes composed of different atomic species

2013 ◽  
Vol 15 (13) ◽  
pp. 4610 ◽  
Author(s):  
Wei Fa ◽  
Jian Zhou ◽  
Jinming Dong
Keyword(s):  
First Principles ◽  
Coinage Metal ◽  
Atomic Species ◽  
Metal Nanotubes

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.

scholarly journals First principles study of M2InC (M = Zr, Hf and Ta) MAX phases: The effect of M atomic species

2018 ◽  
Vol 11 ◽  
pp. 869-876 ◽  
Author(s):  
F. Sultana ◽  
M.M. Uddin ◽  
M.A. Ali ◽  
M.M. Hossain ◽  
S.H. Naqib ◽  
...  
Keyword(s):  
First Principles ◽  
Max Phases ◽  
First Principles Study ◽  
Atomic Species

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

Coinage metal (4, 4) nanotubes, simulated by first-principles calculations

2011 ◽  
Vol 134 (24) ◽  
pp. 244504 ◽  
Author(s):  
Wei Fa ◽  
Jian Zhou ◽  
Jinming Dong ◽  
Y. Kawazoe
Keyword(s):  
First Principles ◽  
First Principles Calculations ◽  
Coinage Metal

First-principles investigation on vibrational properties of coinage metal (4, 2) nanotubes

2017 ◽  
Vol 1117 ◽  
pp. 285-291 ◽  
Author(s):  
Aping Yang ◽  
Dongming Li ◽  
Yankun Zhen ◽  
Guoxiang Chen ◽  
Ping Guo
Keyword(s):  
First Principles ◽  
Vibrational Properties ◽  
Coinage Metal

Transferability of first principles derived torsional potentials for mesogenic molecules and fragments

1998 ◽  
Vol 93 (6) ◽  
pp. 947-954 ◽  
Author(s):  
C.J. ADAM ◽  
S.J. CLARK ◽  
M.R. WILSON ◽  
G.J. ACKLAND ◽  
J. CRAIN
Keyword(s):  
First Principles ◽  
Torsional Potentials

A first-principles Hartree-Fock description of MnO at high pressures

1998 ◽  
Vol 77 (4) ◽  
pp. 1063-1075
Author(s):  
W. C. Mackrodt, E.-A. Williamson, D. W
Keyword(s):  
First Principles ◽  
High Pressures ◽  
Hartree Fock
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