Energy density analysis of embedded cluster models for an MgO crystal

Yoshiumi Kawamura; Hiromi Nakai

doi:10.1016/j.cplett.2005.05.041

Energy density analysis of embedded cluster models for an MgO crystal

Yoshiumi Kawamura, Hiromi Nakai^*

^*Corresponding author for this work

School of Advanced Science and Engineering

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

16 Citations (Scopus)

Abstract

The energy density analysis (EDA) under the existence of an external field is presented and applied to the embedded cluster models of an MgO ionic crystal. It is clarified that the cohesive energy of an ionic crystal can be evaluated by the EDA technique. The effects of different sizes and strengths of external fields are investigated by the use of the calculated cohesive energy, and the homogeneity of the model cluster is evaluated by calculating the cohesive energies at different sites.

Original language	English
Pages (from-to)	64-69
Number of pages	6
Journal	Chemical Physics Letters
Volume	410
Issue number	1-3
DOIs	https://doi.org/10.1016/j.cplett.2005.05.041
Publication status	Published - 2005 Jul 10

ASJC Scopus subject areas

Physics and Astronomy(all)
Physical and Theoretical Chemistry

Access to Document

10.1016/j.cplett.2005.05.041

Cite this

@article{8b55c45b33bb45c38ab5eed6e6b57b58,

title = "Energy density analysis of embedded cluster models for an MgO crystal",

abstract = "The energy density analysis (EDA) under the existence of an external field is presented and applied to the embedded cluster models of an MgO ionic crystal. It is clarified that the cohesive energy of an ionic crystal can be evaluated by the EDA technique. The effects of different sizes and strengths of external fields are investigated by the use of the calculated cohesive energy, and the homogeneity of the model cluster is evaluated by calculating the cohesive energies at different sites.",

author = "Yoshiumi Kawamura and Hiromi Nakai",

note = "Funding Information: This work was supported by a NAREGI Nano-Science Project supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, a Grant-in-Aid for Young Scientists (A) {\textquoteleft}KAKENHI 14703005{\textquoteright} from Japan Society for the Promotion of Science (JSPS), the 21st century Center Of Excellence (21COE) {\textquoteleft}Practical Nano-Chemistry{\textquoteright} from MEXT, and the {\textquoteleft}Development of high-performance computational environment for quantum chemical calculation and its assessment{\textquoteright} from the Advanced Research Institute for Science and Engineering, Waseda University. Y.K. acknowledges the Research Fellowship of the JSPS for Young Scientists.",

year = "2005",

month = jul,

day = "10",

doi = "10.1016/j.cplett.2005.05.041",

language = "English",

volume = "410",

pages = "64--69",

journal = "Chemical Physics Letters",

issn = "0009-2614",

publisher = "Elsevier",

number = "1-3",

}

TY - JOUR

T1 - Energy density analysis of embedded cluster models for an MgO crystal

AU - Kawamura, Yoshiumi

AU - Nakai, Hiromi

N1 - Funding Information: This work was supported by a NAREGI Nano-Science Project supported by the Ministry of Education, Culture, Sports, Science and Technology (MEXT), Japan, a Grant-in-Aid for Young Scientists (A) ‘KAKENHI 14703005’ from Japan Society for the Promotion of Science (JSPS), the 21st century Center Of Excellence (21COE) ‘Practical Nano-Chemistry’ from MEXT, and the ‘Development of high-performance computational environment for quantum chemical calculation and its assessment’ from the Advanced Research Institute for Science and Engineering, Waseda University. Y.K. acknowledges the Research Fellowship of the JSPS for Young Scientists.

PY - 2005/7/10

Y1 - 2005/7/10

N2 - The energy density analysis (EDA) under the existence of an external field is presented and applied to the embedded cluster models of an MgO ionic crystal. It is clarified that the cohesive energy of an ionic crystal can be evaluated by the EDA technique. The effects of different sizes and strengths of external fields are investigated by the use of the calculated cohesive energy, and the homogeneity of the model cluster is evaluated by calculating the cohesive energies at different sites.

AB - The energy density analysis (EDA) under the existence of an external field is presented and applied to the embedded cluster models of an MgO ionic crystal. It is clarified that the cohesive energy of an ionic crystal can be evaluated by the EDA technique. The effects of different sizes and strengths of external fields are investigated by the use of the calculated cohesive energy, and the homogeneity of the model cluster is evaluated by calculating the cohesive energies at different sites.

UR - http://www.scopus.com/inward/record.url?scp=20444443573&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=20444443573&partnerID=8YFLogxK

U2 - 10.1016/j.cplett.2005.05.041

DO - 10.1016/j.cplett.2005.05.041

M3 - Article

AN - SCOPUS:20444443573

SN - 0009-2614

VL - 410

SP - 64

EP - 69

JO - Chemical Physics Letters

JF - Chemical Physics Letters

IS - 1-3

ER -

Energy density analysis of embedded cluster models for an MgO crystal

Abstract

ASJC Scopus subject areas

Access to Document

Other files and links

Fingerprint

Cite this