Journal Information

Journal ID (publisher-id): chemical

Title: Journal of the Korean Chemical Society

Translated Title (ko): 대한화학회지

ISSN (print): 1017-2548

ISSN (electronic): 2234-8530

Publisher: Korean Chemical Society대한화학회

Article Information

Copyright statement: Copyright © 2020, Korean Chemical Society

Copyright: 2020

Date received: 18 November 2019

Date accepted: 07 January 2020

Publication date (print): 20 April 2020

Volume: 64

Issue: 2

Page: s61

Publisher ID: jkcs-64-s61

ReaxFF and Density Functional Theory Studies of Structural and Electronic Properties of Copper Oxide Clusters

Joo-Hyeon Baek[†]

Gyun-Tack Bae[*]

Department of Chemistry Education, Chungbuk National University, Cheongju 28644, Korea

[†] Ungcheon Middle School, Boryeong 33522, Korea

Author notes:

Correspondence to: [*] E-mail: gtbae@chungbuk.ac.kr

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TableS1.

Single point calculation energies of initial Cu9O9 clusters

Cluster Single Point Energy (Hartree)
1 -2442.3528023
2 -2442.3314517
3 -2367.1510323
4 -2442.3359589
5 -2442.3115962
6 -2442.3490218
7 -2442.3417804
8 -2442.3137127
9 -2442.3272124
10 -2442.3721021
11 -2442.3518045
12 -2442.3714376
13 -2442.3691877
14 -2442.4379815
15 -2442.3970630
16 -2442.4032717
17 -2442.4150429
18 -2442.3085057
19 -2442.3426889
20 -2442.3707403
21 -2442.3300791
22 -2442.3491846
23 -2442.3620633
24 -2442.3089608
25 -2442.2688486
26 -2442.3389040
27 -2442.3591601
28 -2442.4034894
29 -2442.3793945
30 -2442.3679682
31 -2442.3402963