Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces

Sungwook Hong; Aravind Krishnamoorthy; Pankaj Rajak; Subodh Tiwari; Masaaki Misawa; Fuyuki Shimojo; Rajiv K. Kalia; Aiichiro Nakano; Priya Vashishta

doi:10.1021/acs.nanolett.7b01727

Computational Synthesis of MoS₂ Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO₃ Surfaces

Sungwook Hong
, Aravind Krishnamoorthy
, Pankaj Rajak
, Subodh Tiwari
, Masaaki Misawa
, Fuyuki Shimojo
, Rajiv K. Kalia
, Aiichiro Nakano
, Priya Vashishta

University of Southern California
Kumamoto University

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	4866-4872
Number of pages	7
Journal	Nano Letters
Volume	17
Issue number	8
DOIs	https://doi.org/10.1021/acs.nanolett.7b01727
State	Published - Aug 9 2017
Externally published	Yes

ASJC Scopus Subject Areas

Bioengineering
General Chemistry
General Materials Science
Condensed Matter Physics
Mechanical Engineering

Keywords

molecular dynamics simulations
MoO surface
MoS
ReaxFF
sulfidation
synthesis

Access to Document

10.1021/acs.nanolett.7b01727

Cite this

@article{d05f1a819c60433ca8949299176da74f,

title = "Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations: Initial Sulfidation of MoO3 Surfaces",

keywords = "molecular dynamics simulations, MoO surface, MoS, ReaxFF, sulfidation, synthesis",

author = "Sungwook Hong and Aravind Krishnamoorthy and Pankaj Rajak and Subodh Tiwari and Masaaki Misawa and Fuyuki Shimojo and Kalia, \{Rajiv K.\} and Aiichiro Nakano and Priya Vashishta",

note = "Publisher Copyright: {\textcopyright} 2017 American Chemical Society.",

year = "2017",

month = aug,

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doi = "10.1021/acs.nanolett.7b01727",

language = "English",

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T1 - Computational Synthesis of MoS2 Layers by Reactive Molecular Dynamics Simulations

T2 - Initial Sulfidation of MoO3 Surfaces

AU - Hong, Sungwook

AU - Krishnamoorthy, Aravind

AU - Rajak, Pankaj

AU - Tiwari, Subodh

AU - Misawa, Masaaki

AU - Shimojo, Fuyuki

AU - Kalia, Rajiv K.

AU - Nakano, Aiichiro

AU - Vashishta, Priya

PY - 2017/8/9

Y1 - 2017/8/9

KW - molecular dynamics simulations

KW - MoO surface

KW - MoS

KW - ReaxFF

KW - sulfidation

KW - synthesis

UR - https://www.scopus.com/pages/publications/85027108615

UR - https://www.scopus.com/pages/publications/85027108615#tab=citedBy

U2 - 10.1021/acs.nanolett.7b01727

DO - 10.1021/acs.nanolett.7b01727

M3 - Article

C2 - 28671475

AN - SCOPUS:85027108615

SN - 1530-6984

VL - 17

SP - 4866

EP - 4872

JO - Nano Letters

JF - Nano Letters

IS - 8