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+{
+ "cells": [
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "# 1: Bonding in Solids"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Example number 1, Page number 1-11"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 8,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "bond energy of molecule is -4.6 eV\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "e=1.6*10**-19; #charge(coulomb)\n",
+ "epsilon0=8.85*10**-12; \n",
+ "r0=236*10**-12; #equilibrium distance(m)\n",
+ "I=5.14; #ionisation energy(eV)\n",
+ "EA=-3.65; #electron affinity(eV)\n",
+ "\n",
+ "#Calculation\n",
+ "V=-(e**2)/(4*e*math.pi*epsilon0*r0); #potential(eV)\n",
+ "BE=I+EA+V; #bond energy of molecule(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"bond energy of molecule is\",round(BE,1),\"eV\""
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Example number 2, Page number 1-11"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 11,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "cohesive energy per atom is -3.0684 eV\n",
+ "answer given in the book is wrong\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "e=1.602*10**-19; #charge(coulomb)\n",
+ "epsilon0=8.85*10**-12; \n",
+ "r0=0.314*10**-9; #equilibrium distance(m)\n",
+ "A=1.75; #madelung constant\n",
+ "n=5.77; #born constant\n",
+ "I=4.1; #ionisation energy(eV)\n",
+ "EA=3.6; #electron affinity(eV)\n",
+ "\n",
+ "#Calculation\n",
+ "V=-A*e**2*((n-1)/n)/(4*e*math.pi*epsilon0*r0);\n",
+ "CE=round(V,4)/2; #potential energy per ion(eV)\n",
+ "x=(I-EA)/2;\n",
+ "TCE=CE+x; #cohesive energy per atom(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"cohesive energy per atom is\",TCE,\"eV\"\n",
+ "print \"answer given in the book is wrong\""
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Example number 3, Page number 1-12"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 14,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "cohesive energy per atom is -7.965 eV\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "e=1.602*10**-19; #charge(coulomb)\n",
+ "epsilon0=8.85*10**-12; \n",
+ "r0=0.281*10**-9; #equilibrium distance(m)\n",
+ "alphaM=1.748; #madelung constant\n",
+ "n=9; #born constant\n",
+ "\n",
+ "#Calculation\n",
+ "CE=-alphaM*e**2*((n-1)/n)/(4*e*math.pi*epsilon0*r0); #cohesive energy per molecule(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"cohesive energy per atom is\",round(CE,3),\"eV\""
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Example number 4, Page number 1-12"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 16,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "potential energy of system is 5.75 eV\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "e=1.6*10**-19; #charge(coulomb)\n",
+ "epsilon0=8.85*10**-12; \n",
+ "r0=2.5*10**-10; #equilibrium distance(m)\n",
+ "\n",
+ "#Calculation\n",
+ "PE=e**2/(4*e*math.pi*epsilon0*r0);\n",
+ "\n",
+ "#Result\n",
+ "print \"potential energy of system is\",round(PE,2),\"eV\""
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Example number 5, Page number 1-13"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 18,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "cohesive energy of NaCl is -3.46 eV\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration \n",
+ "e=1.6*10**-19; #charge(coulomb)\n",
+ "r0=0.281*10**-9; #equilibrium distance(m)\n",
+ "a=1.748*10**-28; #madelung constant(J m**2)\n",
+ "n=9; #repulsive exponent value\n",
+ "m=1;\n",
+ "\n",
+ "#Calculations\n",
+ "Ur0=-a*(1-m/n)/(e*r0**m); #cohesive energy of NaCl(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"cohesive energy of NaCl is\",round(Ur0,2),\"eV\""
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Example number 6, Page number 1-13"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 23,
+ "metadata": {
+ "collapsed": false
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "cohesive energy of molecule is -3.59 eV\n"
+ ]
+ }
+ ],
+ "source": [
+ "#importing modules\n",
+ "import math\n",
+ "from __future__ import division\n",
+ "\n",
+ "#Variable declaration\n",
+ "e=1.6*10**-19; #charge(coulomb)\n",
+ "epsilon0=8.85*10**-12; \n",
+ "r0=0.281*10**-9; #equilibrium distance(m)\n",
+ "I=5.14; #ionisation energy(eV)\n",
+ "EA=-3.61; #electron affinity(eV)\n",
+ "\n",
+ "#Calculation\n",
+ "V=-(e**2)/(4*e*math.pi*epsilon0*r0); #potential(eV)\n",
+ "CE=I+EA+V; #cohesive energy of molecule(eV)\n",
+ "\n",
+ "#Result\n",
+ "print \"cohesive energy of molecule is\",round(CE,2),\"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": "2.7.11"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 0
+}