DFT and two-dimensional correlation analysis for evaluating the oxygen defect mechanism of low-density 4f (or 5f) elements interacting with Ca-Mt-Reference-Cited by-同舟云学术

DFT and two-dimensional correlation analysis for evaluating the oxygen defect mechanism of low-density 4f (or 5f) elements interacting with Ca-Mt

Published:2015 Issue:36 Volume:5 Page:28601-28610
ISSN:2046-2069
Container-title:RSC Advances
language:en
Short-container-title:RSC Adv.

Author:

Bian Liang¹²³⁴⁵,Song Mian-xin⁵⁶⁷⁴,Dong Fa-qin⁵⁶⁷⁴,Duan Tao⁵⁶⁷⁴,Xu Jin-bao¹²³⁴,Li Wei-min⁵⁶⁷⁴,Zhang Xiao-yan⁵⁶⁷⁴

Affiliation:

1. Key Laboratory of Functional Materials and Devices under Special Environments

2. Chinese Academy of Sciences

3. Urumqi 830011

4. China

5. Laboratory for Extreme Conditions Matter Properties

6. South West University of Science and Technology

7. Mianyang 621010

Abstract

Existence states of f-shell electrons in Ca-Mt is calculatedviaDFT with 2D-CA techniques. Reasons of f-shell electrons influencing on electronic and optical properties are discussed. Electronic transitions are systematically analyzed.

Publisher

Royal Society of Chemistry (RSC)

Subject

General Chemical Engineering,General Chemistry

Link

http://pubs.rsc.org/en/content/articlepdf/2015/RA/C4RA14978E

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1. Influence of (Calcium−)Uranyl−Carbonate Complexation on U(VI) Sorption on Ca- and Na-Bentonites

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