Visualizing Structure Models and Patterson Densities in four WS2 Polymorphs: Metastable (1T’, 4M) and Stable (2H, 3R) Phases

Author:

Bhandoria Manu Kumar1,Rana Ravi Kumar1,Shankar Hari2,Sharma Yashpal3,Gangwar Jitendra4ORCID

Affiliation:

1. 1Department of Chemistry, Baba Mastnath University, Asthal Bohar, Rohtak, Haryana, 121021, India.

2. 2Indian Institute of Remote Sensing, ISRO, Dehradun, 248001, India.

3. 3Department of Chemistry, RPS Degree College, Balana, Mahendergarh, Haryana, 123029, India.

4. 4Department of Physics, RPS Degree College, Balana, Mahendergarh, Haryana, 123029, India.

Abstract

3-dimensional atomic and electronic structures of four crystalline WS2 phases are rendered using VESTA program. In this study, a comprehensive investigation for visualizing structure models and Patterson densities in metastable 1T’- and 4M-WS2 phases and elucidate comparison to stable 2H- and 3R-WS2 phases. Structure models are provided in Stick, Space-filling, Ball-and-stick and Polyhedral representations with size of atoms based on their atomic radii. Analysis on type of W-S coordination (WS6) polyhedra reveals that metastable WS2 phases are composed of distorted octahedra and for stable WS2 phases it is perfect trigonal prisms. Moreover, evidence of different stacking sequences in WS2 polymorphs is also visualized. Patterson densities are exploited from model-electron and -nuclear densities are demonstrated in Wireframe representation by optimizing the interatomic distances. These studies not only evidence the structural characteristics influencing the construction of four WS2 polymorphs, but also provide an ideal platform for both fundamental and application-oriented research.

Publisher

Oriental Scientific Publishing Company

Subject

Drug Discovery,Environmental Chemistry,Biochemistry,General Chemistry

同舟云学术

1.学者识别学者识别

2.学术分析学术分析

3.人才评估人才评估

"同舟云学术"是以全球学者为主线,采集、加工和组织学术论文而形成的新型学术文献查询和分析系统,可以对全球学者进行文献检索和人才价值评估。用户可以通过关注某些学科领域的顶尖人物而持续追踪该领域的学科进展和研究前沿。经过近期的数据扩容,当前同舟云学术共收录了国内外主流学术期刊6万余种,收集的期刊论文及会议论文总量共计约1.5亿篇,并以每天添加12000余篇中外论文的速度递增。我们也可以为用户提供个性化、定制化的学者数据。欢迎来电咨询!咨询电话:010-8811{复制后删除}0370

www.globalauthorid.com

TOP

Copyright © 2019-2024 北京同舟云网络信息技术有限公司
京公网安备11010802033243号  京ICP备18003416号-3