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-{
- "cells": [
- {
- "cell_type": "markdown",
- "metadata": {},
- "source": [
- "#1: Bonding in Solids"
- ]
- },
- {
- "cell_type": "markdown",
- "metadata": {},
- "source": [
- "##Example number 1.1, Page number 1.4"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 8,
- "metadata": {
- "collapsed": false
- },
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "net change in energy per mole is -296 kJ/mol\n",
- "answer varies due to rounding off errors\n",
- "since the net change in energy is negative, the A+B- molecule will be stable\n"
- ]
- }
- ],
- "source": [
- "#importing modules\n",
- "import math\n",
- "from __future__ import division\n",
- "\n",
- "#Variable declaration\n",
- "e=1.602*10**-19; #charge of electron(c)\n",
- "epsilon0=8.85*10**-12; #permittivity(C/Nm)\n",
- "r=3*10**-10; #seperation(m)\n",
- "N=6.022*10**20;\n",
- "Ea=502; #ionisation energy of A(kJ/mol)\n",
- "Eb=-335; #electron affinity for B(kJ/mol)\n",
- "\n",
- "#Calculation\n",
- "E=-e**2*N/(4*math.pi*epsilon0*r); #electrostatic attraction(kJ/mol)\n",
- "nE=Ea+Eb+E; #net change in energy per mole(kJ/mol)\n",
- "\n",
- "#Result\n",
- "print \"net change in energy per mole is\",int(nE),\"kJ/mol\"\n",
- "print \"answer varies due to rounding off errors\"\n",
- "print \"since the net change in energy is negative, the A+B- molecule will be stable\""
- ]
- },
- {
- "cell_type": "markdown",
- "metadata": {},
- "source": [
- "##Example number 1.2, Page number 1.4"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 14,
- "metadata": {
- "collapsed": false
- },
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "energy required is 0.5 eV\n",
- "seperation is 2.88 nm\n"
- ]
- }
- ],
- "source": [
- "#importing modules\n",
- "import math\n",
- "from __future__ import division\n",
- "\n",
- "#Variable declaration\n",
- "IPk=4.1; #IP of K(eV)\n",
- "EACl=3.6; #EA of Cl(eV)\n",
- "e=1.602*10**-19; #charge of electron(c)\n",
- "onebyepsilon0=9*10**9;\n",
- "\n",
- "#Calculation\n",
- "deltaE=IPk-EACl;\n",
- "Ec=deltaE; #energy required(eV)\n",
- "R=e*onebyepsilon0/deltaE; #seperation(m)\n",
- "\n",
- "#Result\n",
- "print \"energy required is\",Ec,\"eV\"\n",
- "print \"seperation is\",round(R*10**9,2),\"nm\""
- ]
- },
- {
- "cell_type": "markdown",
- "metadata": {},
- "source": [
- "##Example number 1.3, Page number 1.5"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 16,
- "metadata": {
- "collapsed": false
- },
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "bond energy is 4.61 eV\n"
- ]
- }
- ],
- "source": [
- "#importing modules\n",
- "import math\n",
- "from __future__ import division\n",
- "\n",
- "#Variable declaration\n",
- "e=1.602*10**-19; #charge of electron(c)\n",
- "epsilon0=8.85*10**-12; #permittivity(C/Nm)\n",
- "r0=236*10**-12; #seperation(m)\n",
- "N=6.022*10**20;\n",
- "IP=5.14; #ionisation energy of A(kJ/mol)\n",
- "EA=3.65; #electron affinity for B(kJ/mol)\n",
- "\n",
- "#Calculation\n",
- "Ue=-e**2/(4*math.pi*epsilon0*r0*e); #potential energy(eV)\n",
- "BE=-Ue-IP+EA; #bond energy(eV)\n",
- "\n",
- "#Result\n",
- "print \"bond energy is\",round(BE,2),\"eV\""
- ]
- },
- {
- "cell_type": "markdown",
- "metadata": {},
- "source": [
- "##Example number 1.4, Page number 1.18"
- ]
- },
- {
- "cell_type": "code",
- "execution_count": 18,
- "metadata": {
- "collapsed": false
- },
- "outputs": [
- {
- "name": "stdout",
- "output_type": "stream",
- "text": [
- "cohesive energy is 7.965 eV\n"
- ]
- }
- ],
- "source": [
- "#importing modules\n",
- "import math\n",
- "from __future__ import division\n",
- "\n",
- "#Variable declaration\n",
- "A=1.748; #madelung constant\n",
- "n=9; #born repulsive exponent\n",
- "e=1.602*10**-19; #charge of electron(c)\n",
- "epsilon0=8.85*10**-12; #permittivity(C/Nm)\n",
- "r0=0.281*10**-9; #seperation(m)\n",
- "IE=5.14; #ionisation energy of A(kJ/mol)\n",
- "EA=3.61; #electron affinity for B(kJ/mol)\n",
- "\n",
- "#Calculation\n",
- "CE=A*e**2*(1-(1/n))/(4*math.pi*epsilon0*r0*e); #cohesive energy(eV)\n",
- "\n",
- "#Result\n",
- "print \"cohesive energy is\",round(CE,3),\"eV\""
- ]
- }
- ],
- "metadata": {
- "kernelspec": {
- "display_name": "Python 2",
- "language": "python",
- "name": "python2"
- },
- "language_info": {
- "codemirror_mode": {
- "name": "ipython",
- "version": 2
- },
- "file_extension": ".py",
- "mimetype": "text/x-python",
- "name": "python",
- "nbconvert_exporter": "python",
- "pygments_lexer": "ipython2",
- "version": "2.7.9"
- }
- },
- "nbformat": 4,
- "nbformat_minor": 0
-}