First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks

Ji Hyun Bak; Viet-Duc Le; Joongoo Kang; Su-Huai Wei; Yong-Hyun Kim

doi:10.1021/jp210985a

First-Principles Study of Electronic Structure and Hydrogen Adsorption of 3d Transition Metal Exposed Paddle Wheel Frameworks

The Journal of Physical Chemistry C ◽

10.1021/jp210985a ◽

2012 ◽

Vol 116 (13) ◽

pp. 7386-7392 ◽

Cited By ~ 13

Author(s):

Ji Hyun Bak ◽

Viet-Duc Le ◽

Joongoo Kang ◽

Su-Huai Wei ◽

Yong-Hyun Kim

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

Hydrogen Adsorption ◽

Paddle Wheel ◽

First Principles Study

Download Full-text

First Principles Study of Structural Stability and Electronic Structure of 4d Transition Metal Carbides TMC2 (TM= Ru, Rh, Pd)

IOSR Journal of Applied Physics ◽

10.9790/4861-17002023841 ◽

2017 ◽

Vol 02 (01) ◽

pp. 38-41

Author(s):

M. Manikandan ◽

M. Santhosh ◽

A. Amudhavalli ◽

R. Rajeswarapalanichamy ◽

K. Iyakutti

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Structural Stability ◽

First Principles ◽

Metal Carbides ◽

Transition Metal Carbides ◽

First Principles Study

Download Full-text

Altering the spin state of transition metal centers in metal–organic frameworks by molecular hydrogen adsorption: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c0cp02373f ◽

2011 ◽

Vol 13 (11) ◽

pp. 5042 ◽

Cited By ~ 8

Author(s):

Y. Y. Sun ◽

Yong-Hyun Kim ◽

Kyuho Lee ◽

D. West ◽

S. B. Zhang

Keyword(s):

Transition Metal ◽

Spin State ◽

First Principles ◽

Molecular Hydrogen ◽

Hydrogen Adsorption ◽

Metal Organic Frameworks ◽

Metal Centers ◽

First Principles Study ◽

Metal Organic

Download Full-text

First-principles study of electronic structure of transition metal nitride: ReN under normal and high pressure

Physica B Condensed Matter ◽

10.1016/j.physb.2011.05.046 ◽

2011 ◽

Vol 406 (17) ◽

pp. 3303-3307 ◽

Cited By ~ 6

Author(s):

A.T. Asvini meenaatci ◽

R. Rajeswarapalanichamy ◽

K. Iyakutti

Keyword(s):

High Pressure ◽

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

Metal Nitride ◽

Transition Metal Nitride ◽

First Principles Study

Download Full-text

Divacancy-nitrogen-assisted transition metal dispersion and hydrogen adsorption in defective graphene: A first-principles study

Physical Review B ◽

10.1103/physrevb.81.085441 ◽

2010 ◽

Vol 81 (8) ◽

Cited By ~ 67

Author(s):

Woon Ih Choi ◽

Seung-Hoon Jhi ◽

Kwiseon Kim ◽

Yong-Hyun Kim

Keyword(s):

Transition Metal ◽

First Principles ◽

Hydrogen Adsorption ◽

Metal Dispersion ◽

First Principles Study ◽

Defective Graphene

Download Full-text

Twisted MX2/MoS2heterobilayers: effect of van der Waals interaction on the electronic structure

Nanoscale ◽

10.1039/c7nr07746g ◽

2017 ◽

Vol 9 (48) ◽

pp. 19131-19138 ◽

Cited By ~ 24

Author(s):

Ning Lu ◽

Hongyan Guo ◽

Zhiwen Zhuo ◽

Lu Wang ◽

Xiaojun Wu ◽

...

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Electronic Properties ◽

First Principles ◽

Van Der Waals ◽

Van Der Waals Interaction ◽

Transition Metal Dichalcogenide ◽

First Principles Study

A comprehensive first-principles study of the electronic properties of twisted 2D transition metal dichalcogenide (TMDC) heterobilayers MX2/MoS2(M = Mo, Cr, W; X = S, Se) with different rotation angles has been performed.

Download Full-text

First principles study on the spin unrestricted electronic structure properties of transition metal doped InN nanoribbons

Superlattices and Microstructures ◽

10.1016/j.spmi.2015.05.004 ◽

2015 ◽

Vol 84 ◽

pp. 170-180 ◽

Cited By ~ 7

Author(s):

S. Caliskan ◽

F. Hazar

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

First Principles Study ◽

Metal Doped ◽

Structure Properties

Download Full-text

Black phosphorene/monolayer transition-metal dichalcogenides as two dimensional van der Waals heterostructures: a first-principles study

Physical Chemistry Chemical Physics ◽

10.1039/c5cp07585h ◽

2016 ◽

Vol 18 (10) ◽

pp. 7381-7388 ◽

Cited By ~ 75

Author(s):

Baiqing You ◽

Xiaocha Wang ◽

Zhida Zheng ◽

Wenbo Mi

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

Van Der Waals ◽

Transition Metal Dichalcogenides ◽

Two Dimensional ◽

Van Der Waals Heterostructures ◽

First Principles Study ◽

Black Phosphorene ◽

Metal Dichalcogenides

The electronic structure of black phosphorene/XT2(X = Mo, W; T = S, Se, Te) two dimensional heterostructures is presented using the first-principles method.

Download Full-text

First-principles study on the magnetism and electronic structure in 3d transition metal (X=Sc, V, Cr, Mn, Fe, Ni, Cu) doped CoO

Physica E Low-dimensional Systems and Nanostructures ◽

10.1016/j.physe.2015.11.022 ◽

2016 ◽

Vol 77 ◽

pp. 149-155 ◽

Cited By ~ 4

Author(s):

R.X. Liu ◽

X.C. Wang ◽

G.F. Chen ◽

B.H. Yang

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

First Principles Study

Download Full-text

First-principles study of electronic structure and electron energy-loss-spectroscopy (EELS) of transition-metal aluminates as high-k gate dielectrics

Applied Surface Science ◽

10.1016/j.apsusc.2004.08.004 ◽

2005 ◽

Vol 242 (1-2) ◽

pp. 121-128 ◽

Cited By ~ 7

Author(s):

C.B. Samantaray ◽

H. Sim ◽

H. Hwang

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

Energy Loss ◽

Electron Energy ◽

Electron Energy Loss Spectroscopy ◽

First Principles ◽

Gate Dielectrics ◽

First Principles Study ◽

High K ◽

Electron Energy Loss

Download Full-text

A FIRST-PRINCIPLES STUDY ON THE ELECTRONIC STRUCTURE OF THE FIRST TRANSITION METAL PHTHALOCYANINES

Acta Physica Sinica ◽

10.7498/aps.50.1877 ◽

2001 ◽

Vol 50 (10) ◽

pp. 1877

Author(s):

LI QUN-XIANG ◽

YANG JIN-LONG ◽

LI ZHEN-YU ◽

HOU JIAN-GUO ◽

ZHU QING-SHI

Keyword(s):

Electronic Structure ◽

Transition Metal ◽

First Principles ◽

Metal Phthalocyanines ◽

First Principles Study

Download Full-text