First principles study on the structural evolution and properties of (MCl)n (n = 1–12, M = Cu, Ag) clusters

Zhimei Tian; Longjiu Cheng

doi:10.1039/c6ra01258b

First principles study on the structural evolution and properties of (MCl)n (n = 1–12, M = Cu, Ag) clusters

RSC Advances ◽

10.1039/c6ra01258b ◽

2016 ◽

Vol 6 (36) ◽

pp. 30311-30319 ◽

Cited By ~ 6

Author(s):

Zhimei Tian ◽

Longjiu Cheng

Keyword(s):

First Principles ◽

Cluster Size ◽

Structural Evolution ◽

Binding Energies ◽

First Principles Study ◽

Ag Clusters

Energetic gaps (E − Efit) and second differences of binding energies (Δ2E) for (CuCl)n and (AgCl)n clusters as a function of cluster size, n.

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Chain length and torsional dependence of exciton binding energies in P3HT and PTB7 conjugated polymers: A first-principles study

Polymer ◽

10.1016/j.polymer.2014.04.022 ◽

2014 ◽

Vol 55 (11) ◽

pp. 2667-2672 ◽

Cited By ~ 26

Author(s):

Ram S. Bhatta ◽

Mesfin Tsige

Keyword(s):

Conjugated Polymers ◽

Chain Length ◽

First Principles ◽

Binding Energies ◽

First Principles Study

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Lowest Energy Structures and Electronic Properties of Small Molybdenum Clusters

Materials Science Forum ◽

10.4028/www.scientific.net/msf.494.79 ◽

2005 ◽

Vol 494 ◽

pp. 79-82 ◽

Cited By ~ 2

Author(s):

V. Koteski ◽

Bozidar Cekić ◽

N. Novaković ◽

J. Belošević-Čavor

Keyword(s):

Density Functional Theory ◽

Dft Calculations ◽

Electronic Properties ◽

First Principles ◽

Cluster Size ◽

Density Functional ◽

Theoretical Data ◽

Binding Energies ◽

Functional Theory ◽

Average Bond

The structural and geometric properties of small Mo clusters are studied by means of first principles density functional theory (DFT) calculations with planewaves and pseudopotentials. The lowest energy structures of Mon (n=2-6) clusters are determined. The evolution of electronic properties with increasing cluster size is discussed. The geometric structure, average bond lengths, and binding energies of the lowest energy isomers are reported and the results are compared with the available experimental and theoretical data.

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Structural evolution of single-layer films during deposition of silicon on silver: a first-principles study

Journal of Physics Condensed Matter ◽

10.1088/0953-8984/24/44/442001 ◽

2012 ◽

Vol 24 (44) ◽

pp. 442001 ◽

Cited By ~ 34

Author(s):

D Kaltsas ◽

L Tsetseris ◽

A Dimoulas

Keyword(s):

First Principles ◽

Structural Evolution ◽

Single Layer ◽

First Principles Study

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Influence of Sn interaction on the structural evolution of Au clusters: A first principles study

Chemical Physics Letters ◽

10.1016/j.cplett.2012.06.055 ◽

2012 ◽

Vol 543 ◽

pp. 121-126 ◽

Cited By ~ 7

Author(s):

Suman Kalyan Sahoo ◽

Sandeep Nigam ◽

Pranab Sarkar ◽

Chiranjib Majumder

Keyword(s):

First Principles ◽

Structural Evolution ◽

First Principles Study ◽

Au Clusters

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A first-principles study of Ag clusters adsorption on porphyrin-like N4-CNT: geometric and electronic properties

Surfaces and Interfaces ◽

10.1016/j.surfin.2021.101229 ◽

2021 ◽

pp. 101229

Author(s):

Lulu Li ◽

Enfu Gao ◽

Kaizheng Wang ◽

Fu Shen ◽

Hang Liu ◽

...

Keyword(s):

Electronic Properties ◽

First Principles ◽

First Principles Study ◽

Ag Clusters ◽

Geometric And Electronic Properties

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Bidimensionality of 8-atom clusters of Au: first principles study and comparison with Ag clusters

Theoretical Chemistry Accounts ◽

10.1007/s00214-009-0509-0 ◽

2009 ◽

Vol 122 (5-6) ◽

pp. 297-304 ◽

Cited By ~ 3

Author(s):

Jorge Botana ◽

Manuel Pereiro ◽

Daniel Baldomir ◽

Juan Enrique Arias

Keyword(s):

First Principles ◽

First Principles Study ◽

Atom Clusters ◽

Ag Clusters

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First principles study of the binding energies of pure metals using FP-LAPW method

Journal of Electron Spectroscopy and Related Phenomena ◽

10.1016/j.elspec.2013.06.013 ◽

2013 ◽

Vol 189 ◽

pp. 45-50 ◽

Cited By ~ 1

Author(s):

Gabriela B. Grad ◽

Edgardo V. Bonzi

Keyword(s):

First Principles ◽

Binding Energies ◽

First Principles Study ◽

Pure Metals

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First-principles study of structural evolution of medium-sized SiN clusters (41 N 50) within stuffed fullerene cages

The European Physical Journal D ◽

10.1140/epjd/e2007-00241-3 ◽

2007 ◽

Vol 45 (2) ◽

pp. 289-294 ◽

Cited By ~ 11

Author(s):

J. Wang ◽

J. Zhao ◽

L. Ma ◽

G. Wang

Keyword(s):

First Principles ◽

Structural Evolution ◽

First Principles Study

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FIRST-PRINCIPLES STUDY OF MAGNETISM AND HALF-METALLIC PROPERTIES OF THE D0 QUATERNARY HEUSLER ALLOYS BANYO (Y = K, RB AND CS)

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782012006x ◽

2020 ◽

Vol 111 (11-12(6)) ◽

pp. 819-819

Author(s):

S. BENATMANE ◽

S. CHERID

Keyword(s):

First Principles ◽

Heusler Alloys ◽

Half Metallic ◽

First Principles Study ◽

Quaternary Heusler Alloys

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INSIGHT INTO STRUCTURAL, ELECTRONIC, MAGNETIC AND ELASTIC PROPERTIES OF FULL-HEUSLER ALLOYS CO2YPB (Y = TI, V, FE AND MO): A ﬁRST-PRINCIPLES STUDY

Письма в Журнал экспериментальной и теоретической физики ◽

10.31857/s123456782017005x ◽

2020 ◽

Vol 112 (5-6(9)) ◽

pp. 312-312

Author(s):

A. ZITOUNI ◽

G. REMIL ◽

B. BOUADJEMI ◽

W. BENSTAALI ◽

T. LANTRI ◽

...

Keyword(s):

Elastic Properties ◽

First Principles ◽

Heusler Alloys ◽

First Principles Study ◽

Full Heusler ◽

Full Heusler Alloys ◽

Insight Into

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