Effect of cage size on the third-order optical properties of endohedral metallofullerenes Sc 3N@C 2n (2n = 68, 70, 78, and 80): A theoretical study

International Journal of Quantum Chemistry

Volumn 112, Issue 3, 2012, Pages 759-769

  Wang, Jin Yun ^a,b   Lin, Chen Sheng ^a   Zhang, Min Yi ^a,b   Chai, Guo Liang ^a,b   Cheng, Wen Dan ^a  

^a FUJIAN INSTITUTE OF RESEARCH ON THE STRUCTURE OF MATTER   (China)

^b UNIVERSITY OF CHINESE ACADEMY OF SCIENCES   (China)

Author keywords

endohedral metallofullerenes; sum over states method; third order polarizability; time dependent density functional theory; two photon absorption

Indexed keywords

ENDOHEDRAL METALLOFULLERENES; SUM-OVER-STATES; THIRD-ORDER; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; TWO-PHOTON ABSORPTIONS;

CAGES (MINE HOISTS); CHARGE TRANSFER; DENSITY FUNCTIONAL THEORY; ELECTRONIC STRUCTURE; FULLERENES; LIGHT ABSORPTION; LUMINESCENCE OF ORGANIC SOLIDS; MOLECULAR ORBITALS; NONLINEAR OPTICS; OPTIMIZATION; PHOTONS; SCANDIUM; TWO PHOTON PROCESSES;

OPTICAL PROPERTIES;

EID: 84355162317     PISSN: 00207608     EISSN: 1097461X     Source Type: Journal    
DOI: 10.1002/qua.23045     Document Type: Article

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