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Title

THEORETICAL INVESTIGATION ON ELECTRONIC STRUCTURE OF TRANSITION METAL DOPED CARBON NANOCONES

Pages

 Start Page | End Page

Keywords

ATOMS IN MOLECULES THEORY (AIM) 

Abstract

 INTRODUCTION: AT THE FIRST TIME, THE NANOCONES WERE RECOGNIZED IN 1992 AFTER THE DISCOVERY OF CARBONE NANOTUBES. THE NANOCONES WERE RECOGNIZED AS STABLE STRUCTURES TWO YEARS LATER. NANOCONES SHOW UNIQUE ELECTRONIC PROPERTIES DUE TO THEIR RIGID SKELETON INCLUDING SP2 HYBRIDATION IN ALL CARBON ATOMS [1]. GENERALLY, THE CARBON ATOMS AT THE APEX OF THE CONE ARE MORE REACTIVE THAN OTHERS AND HAVE DIFFERENT ELECTRONIC PROPERTIES. THE ELECTRONIC PROPERTIES OF CARBON NANOSTRUCTURES UNDERGO SUBSTANTIAL CHANGES AFTER DOPING VARIOUS ELEMENTS. THESE CHANGES CHEMICALLY AFFECT THE ACTIVE LOCAL SITES OF NANOSTRUCTURE. THE PURPOSE OF THIS RESEARCH IS A THEORETICAL STUDY ON ELECTRONIC STRUCTURE OF NANOSTRUCTURES AFTER DOPING TRANSITION METALS INCLUDING TI, CR, FE, NI AND ZN IN THE APEX OF NANOCONE. IN THIS STUDY, ATOMS IN MOLECULES THEORY (AIM) [2] WAS APPLIED TO WAVE FUNCTION ANALYSIS OF DOPED MOLECULES AND THE ELECTRONIC NATURE OF THE BONDS BETWEEN TRANSITION METAL AND NANOCONE IS EXPLORED.

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