Quantum chemical modeling of photoabsorption properties of two- and three-nitrogen vacancy point defects in diamond

Journal of Physical Chemistry C

Volumn 113, Issue 24, 2009, Pages 10432-10440

  Zyubin, A S ^a   Mebel, A M ^b   Hayashi, M ^c   Chang, H C ^d   Lin, S H ^e  

^a INSTITUTE OF PROBLEMS OF CHEMICAL PHYSICS   (Russian Federation)

^b FLORIDA INTERNATIONAL UNIVERSITY   (United States)

^c NATIONAL TAIWAN UNIVERSITY   (Taiwan)

^d INSTITUTE OF ATOMIC AND MOLECULAR SCIENCES   (Taiwan)

^e NATIONAL CHIAO TUNG UNIVERSITY   (Taiwan)

Author keywords

[No Author keywords available]

Indexed keywords

ANTIBONDING; BASIS SETS; C-C BONDS; CLOSE-IN; COUPLED CLUSTERS; ELECTRONIC TRANSITION; FINITE MODEL; FIRST EXCITED STATE; GEOMETRY RELAXATION; LONE PAIR; LOW-LYING EXCITED STATE; MULTI REFERENCE; NITROGEN ATOM; NITROGEN VACANCIES; OPTICALLY ACTIVE; PERTURBATION THEORY; PHOTO-ABSORPTION PROPERTY; PHOTOABSORPTION; QUANTUM CHEMICAL CALCULATIONS; QUANTUM CHEMICAL MODELING; SECOND LAYER; TIME DEPENDENT DENSITY FUNCTIONAL THEORY; VACANT ORBITALS; VERTICAL TRANSITIONS; ZERO PHONON LINES;

ATOMS; CHEMICAL BONDS; DEFECTS; DENSITY FUNCTIONAL THEORY; DIAMONDS; ELECTRONIC STRUCTURE; EQUATIONS OF MOTION; EXCITED STATES; MOLECULAR ORBITALS; NITROGEN; PERTURBATION TECHNIQUES; POINT DEFECTS; RADIATION;

VACANCIES;

EID: 67650963895     PISSN: 19327447     EISSN: 19327455     Source Type: Journal    
DOI: 10.1021/jp9012703     Document Type: Article

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